3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene

C27H38S — CID 118460566

IUPAC3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
SMILESCCCCCCCc1ccc2c(sc3c(C)c(CCCCCC)ccc32)c1C
InChIInChI=1S/C27H38S/c1-5-7-9-11-13-15-23-17-19-25-24-18-16-22(14-12-10-8-6-2)20(3)26(24)28-27(25)21(23)4/h16-19H,5-15H2,1-4H3
InChIKeyQHANKFDCVLATPG-UHFFFAOYSA-N
MW394.67 g/mol
LogP9.31
Rot. Bonds11

About 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene

3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene (PubChem CID 118460566) has the molecular formula C27H38S and a molecular weight of 394.67 g/mol. Its IUPAC name is 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene.

Molecular Properties

Compound Name3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
PubChem CID118460566
Molecular FormulaC27H38S
Molecular Weight394.67 g/mol
Exact Mass394.27
IUPAC Name3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
SMILESCCCCCCCc1ccc2c(sc3c(C)c(CCCCCC)ccc32)c1C
InChIInChI=1S/C27H38S/c1-5-7-9-11-13-15-23-17-19-25-24-18-16-22(14-12-10-8-6-2)20(3)26(24)28-27(25)21(23)4/h16-19H,5-15H2,1-4H3
InChIKeyQHANKFDCVLATPG-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
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1,6-dioctadecylpyrene
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1,2-dimethyl-3,4-dioctylbenzene
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7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 102469841
2,6-dimethyl-3-pentylphenol
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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene?
The IUPAC name of 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene (CID 118460566) is 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene.
What is the SMILES notation for 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene?
The canonical SMILES for 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene is CCCCCCCc1ccc2c(sc3c(C)c(CCCCCC)ccc32)c1C.
What is the InChIKey of 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene?
The InChIKey is QHANKFDCVLATPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38S/c1-5-7-9-11-13-15-23-17-19-25-24-18-16-22(14-12-10-8-6-2)20(3)26(24)28-27(25)21(23)4/h16-19H,5-15H2,1-4H3.
What are the key properties of 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene?
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene has a molecular weight of 394.67 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene is sourced from PubChem (CID 118460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).