1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one

C39H58O3S2 — CID 139626406

IUPAC1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
SMILESCCCCCCCOc1cc2c(cc1CC(=O)Cc1cc3c(cc1OCCCCCCC)SCCC3(C)C)C(C)(C)CCS2
InChIInChI=1S/C39H58O3S2/c1-7-9-11-13-15-19-41-34-27-36-32(38(3,4)17-21-43-36)25-29(34)23-31(40)24-30-26-33-37(44-22-18-39(33,5)6)28-35(30)42-20-16-14-12-10-8-2/h25-28H,7-24H2,1-6H3
InChIKeyWPUNTRILNXXKGM-UHFFFAOYSA-N
MW639.02 g/mol
LogP11.29
Rot. Bonds18

About 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one

1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one (PubChem CID 139626406) has the molecular formula C39H58O3S2 and a molecular weight of 639.02 g/mol. Its IUPAC name is 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
PubChem CID139626406
Molecular FormulaC39H58O3S2
Molecular Weight639.02 g/mol
Exact Mass638.38
IUPAC Name1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
SMILESCCCCCCCOc1cc2c(cc1CC(=O)Cc1cc3c(cc1OCCCCCCC)SCCC3(C)C)C(C)(C)CCS2
InChIInChI=1S/C39H58O3S2/c1-7-9-11-13-15-19-41-34-27-36-32(38(3,4)17-21-43-36)25-29(34)23-31(40)24-30-26-33-37(44-22-18-39(33,5)6)28-35(30)42-20-16-14-12-10-8-2/h25-28H,7-24H2,1-6H3
InChIKeyWPUNTRILNXXKGM-UHFFFAOYSA-N
XLogP11.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
CID 54284645
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
CID 129388058
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
CID 19356780
(3E,5E,7E)-4-methyl-8-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)octa-3,5,7-trienoic acid
CID 23205967
2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 22634678
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
1,4,5,8-tetrahexoxyanthracene
CID 101142141
3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 54251310

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one?
The IUPAC name of 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one (CID 139626406) is 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one?
The canonical SMILES for 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one is CCCCCCCOc1cc2c(cc1CC(=O)Cc1cc3c(cc1OCCCCCCC)SCCC3(C)C)C(C)(C)CCS2.
What is the InChIKey of 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one?
The InChIKey is WPUNTRILNXXKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O3S2/c1-7-9-11-13-15-19-41-34-27-36-32(38(3,4)17-21-43-36)25-29(34)23-31(40)24-30-26-33-37(44-22-18-39(33,5)6)28-35(30)42-20-16-14-12-10-8-2/h25-28H,7-24H2,1-6H3.
What are the key properties of 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one?
1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one has a molecular weight of 639.02 g/mol, XLogP of 11.29, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one is sourced from PubChem (CID 139626406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).