3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene

C110H120O10S5 — CID 159295512

IUPAC3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene
SMILESCC#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCCC)ccc32)c1C
InChIInChI=1S/C24H28O2S.C23H26O2S.C22H24O2S.C21H22O2S.C20H20O2S/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4;1-5-7-8-9-15-25-21-13-11-19-18-10-12-20(24-14-6-2)16(3)22(18)26-23(19)17(21)4;1-5-7-8-14-24-20-12-10-18-17-9-11-19(23-13-6-2)15(3)21(17)25-22(18)16(20)4;1-5-7-13-23-19-11-9-17-16-8-10-18(22-12-6-2)14(3)20(16)24-21(17)15(19)4;1-5-11-21-17-9-7-15-16-8-10-18(22-12-6-2)14(4)20(16)23-19(15)13(17)3/h11-14H,5,7-10,16H2,1-4H3;10-13H,5,7-9,15H2,1-4H3;9-12H,5,7-8,14H2,1-4H3;8-11H,5,7,13H2,1-4H3;7-10H,5,11H2,1-4H3
InChIKeyLAQYALKLACOOSI-UHFFFAOYSA-N
MW1762.49 g/mol
LogP33.00
Rot. Bonds30

About 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene

3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene (PubChem CID 159295512) has the molecular formula C110H120O10S5 and a molecular weight of 1762.49 g/mol. Its IUPAC name is 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene.

Molecular Properties

Compound Name3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene
PubChem CID159295512
Molecular FormulaC110H120O10S5
Molecular Weight1762.49 g/mol
Exact Mass1760.75
IUPAC Name3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene
SMILESCC#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCCC)ccc32)c1C
InChIInChI=1S/C24H28O2S.C23H26O2S.C22H24O2S.C21H22O2S.C20H20O2S/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4;1-5-7-8-9-15-25-21-13-11-19-18-10-12-20(24-14-6-2)16(3)22(18)26-23(19)17(21)4;1-5-7-8-14-24-20-12-10-18-17-9-11-19(23-13-6-2)15(3)21(17)25-22(18)16(20)4;1-5-7-13-23-19-11-9-17-16-8-10-18(22-12-6-2)14(3)20(16)24-21(17)15(19)4;1-5-11-21-17-9-7-15-16-8-10-18(22-12-6-2)14(4)20(16)23-19(15)13(17)3/h11-14H,5,7-10,16H2,1-4H3;10-13H,5,7-9,15H2,1-4H3;9-12H,5,7-8,14H2,1-4H3;8-11H,5,7,13H2,1-4H3;7-10H,5,11H2,1-4H3
InChIKeyLAQYALKLACOOSI-UHFFFAOYSA-N
XLogP33.00
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.49
LogP ≤ 533.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene with MolForge

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Related Compounds

3-ethynoxy-4,6-dimethyl-7-propoxydibenzothiophene
CID 118460549
3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran
CID 121241934
3-butoxy-7-ethyl-4,6-dimethyldibenzothiophene;4,6-dimethyl-3-propoxy-7-propyldibenzothiophene;3-ethoxy-4,6-dimethyl-7-propyldibenzothiophene;3-ethoxy-7-ethyl-4,6-dimethyldibenzothiophene;3-ethyl-4,6-dimethyl-7-pentoxydibenzothiophene;3-ethyl-4,6-dimethyl-7-propoxydibenzothiophene;3-ethyl-7-heptoxy-4,6-dimethyldibenzothiophene;3-ethyl-7-hexoxy-4,6-dimethyldibenzothiophene;3-methoxy-4,6-dimethyl-7-propyldibenzothiophene
CID 159407630
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
1,4,5,8-tetrahexoxyanthracene
CID 101142141
3-ethoxy-7-ethyl-4,6-dimethyldibenzothiophene
CID 118460480
1,4-didodecoxynaphthalene
CID 21304164
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene?
The IUPAC name of 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene (CID 159295512) is 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene.
What is the SMILES notation for 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene?
The canonical SMILES for 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene is CC#COc1ccc2c(sc3c(C)c(OCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCC)ccc32)c1C.CC#COc1ccc2c(sc3c(C)c(OCCCCCCC)ccc32)c1C.
What is the InChIKey of 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene?
The InChIKey is LAQYALKLACOOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2S.C23H26O2S.C22H24O2S.C21H22O2S.C20H20O2S/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4;1-5-7-8-9-15-25-21-13-11-19-18-10-12-20(24-14-6-2)16(3)22(18)26-23(19)17(21)4;1-5-7-8-14-24-20-12-10-18-17-9-11-19(23-13-6-2)15(3)21(17)25-22(18)16(20)4;1-5-7-13-23-19-11-9-17-16-8-10-18(22-12-6-2)14(3)20(16)24-21(17)15(19)4;1-5-11-21-17-9-7-15-16-8-10-18(22-12-6-2)14(4)20(16)23-19(15)13(17)3/h11-14H,5,7-10,16H2,1-4H3;10-13H,5,7-9,15H2,1-4H3;9-12H,5,7-8,14H2,1-4H3;8-11H,5,7,13H2,1-4H3;7-10H,5,11H2,1-4H3.
What are the key properties of 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene?
3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene has a molecular weight of 1762.49 g/mol, XLogP of 33.00, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene is sourced from PubChem (CID 159295512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).