1,2-dihexylnaphtho[2,3-e][1]benzothiole

C28H34S — CID 141119739

IUPAC1,2-dihexylnaphtho[2,3-e][1]benzothiole
SMILESCCCCCCc1sc2ccc3cc4ccccc4cc3c2c1CCCCCC
InChIInChI=1S/C28H34S/c1-3-5-7-9-15-24-26(16-10-8-6-4-2)29-27-18-17-23-19-21-13-11-12-14-22(21)20-25(23)28(24)27/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeySOXZXRFFEVBDCK-UHFFFAOYSA-N
MW402.65 g/mol
LogP9.45
Rot. Bonds10

About 1,2-dihexylnaphtho[2,3-e][1]benzothiole

1,2-dihexylnaphtho[2,3-e][1]benzothiole (PubChem CID 141119739) has the molecular formula C28H34S and a molecular weight of 402.65 g/mol. Its IUPAC name is 1,2-dihexylnaphtho[2,3-e][1]benzothiole.

Molecular Properties

Compound Name1,2-dihexylnaphtho[2,3-e][1]benzothiole
PubChem CID141119739
Molecular FormulaC28H34S
Molecular Weight402.65 g/mol
Exact Mass402.24
IUPAC Name1,2-dihexylnaphtho[2,3-e][1]benzothiole
SMILESCCCCCCc1sc2ccc3cc4ccccc4cc3c2c1CCCCCC
InChIInChI=1S/C28H34S/c1-3-5-7-9-15-24-26(16-10-8-6-4-2)29-27-18-17-23-19-21-13-11-12-14-22(21)20-25(23)28(24)27/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeySOXZXRFFEVBDCK-UHFFFAOYSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
1-octylanthracen-2-amine
CID 87887472
5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 175687140
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
2-ethenyl-1-heptylanthracene
CID 19033824
1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
anthracene;dibenzothiophene;nonadecane
CID 87963246
4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
CID 68615842
1-dodecylpentacene
CID 141370235
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexylnaphtho[2,3-e][1]benzothiole?
The IUPAC name of 1,2-dihexylnaphtho[2,3-e][1]benzothiole (CID 141119739) is 1,2-dihexylnaphtho[2,3-e][1]benzothiole.
What is the SMILES notation for 1,2-dihexylnaphtho[2,3-e][1]benzothiole?
The canonical SMILES for 1,2-dihexylnaphtho[2,3-e][1]benzothiole is CCCCCCc1sc2ccc3cc4ccccc4cc3c2c1CCCCCC.
What is the InChIKey of 1,2-dihexylnaphtho[2,3-e][1]benzothiole?
The InChIKey is SOXZXRFFEVBDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34S/c1-3-5-7-9-15-24-26(16-10-8-6-4-2)29-27-18-17-23-19-21-13-11-12-14-22(21)20-25(23)28(24)27/h11-14,17-20H,3-10,15-16H2,1-2H3.
What are the key properties of 1,2-dihexylnaphtho[2,3-e][1]benzothiole?
1,2-dihexylnaphtho[2,3-e][1]benzothiole has a molecular weight of 402.65 g/mol, XLogP of 9.45, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexylnaphtho[2,3-e][1]benzothiole is sourced from PubChem (CID 141119739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).