6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol

C26H48OS — CID 143048197

IUPAC6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol
SMILESCCCCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)CO)S2)C1
InChIInChI=1S/C26H48OS/c1-3-4-5-6-12-23-13-9-14-24(20-23)18-19-26-17-10-16-25(28-26)15-8-7-11-22(2)21-27/h18-19,22-27H,3-17,20-21H2,1-2H3/b19-18-
InChIKeyZBMRGICNSLAFJX-HNENSFHCSA-N
MW408.74 g/mol
LogP8.16
Rot. Bonds13

About 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol

6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol (PubChem CID 143048197) has the molecular formula C26H48OS and a molecular weight of 408.74 g/mol. Its IUPAC name is 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol.

Molecular Properties

Compound Name6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol
PubChem CID143048197
Molecular FormulaC26H48OS
Molecular Weight408.74 g/mol
Exact Mass408.34
IUPAC Name6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol
SMILESCCCCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)CO)S2)C1
InChIInChI=1S/C26H48OS/c1-3-4-5-6-12-23-13-9-14-24(20-23)18-19-26-17-10-16-25(28-26)15-8-7-11-22(2)21-27/h18-19,22-27H,3-17,20-21H2,1-2H3/b19-18-
InChIKeyZBMRGICNSLAFJX-HNENSFHCSA-N
XLogP8.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diheptylcyclohexane
CID 19973333
2-methylhexadecan-1-ol
CID 17218
(2R)-2-methyloctadecan-1-ol
CID 122453872
1,3-dipentylcyclohexane
CID 54105663
cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
CID 101096763
6,12-dimethylhexadecylcyclopentane;ethane;methane
CID 145468436
2,6-dimethyldodecan-1-ol
CID 14392571
3-heptylcyclohexan-1-ol
CID 64515801
3-butylcyclohexane-1-carbaldehyde
CID 14619447
(Z)-2-methyl-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 70607428
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol?
The IUPAC name of 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol (CID 143048197) is 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol.
What is the SMILES notation for 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol?
The canonical SMILES for 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol is CCCCCCC1CCCC(/C=C\C2CCCC(CCCCC(C)CO)S2)C1.
What is the InChIKey of 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol?
The InChIKey is ZBMRGICNSLAFJX-HNENSFHCSA-N. The full InChI is InChI=1S/C26H48OS/c1-3-4-5-6-12-23-13-9-14-24(20-23)18-19-26-17-10-16-25(28-26)15-8-7-11-22(2)21-27/h18-19,22-27H,3-17,20-21H2,1-2H3/b19-18-.
What are the key properties of 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol?
6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol has a molecular weight of 408.74 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-2-(3-hexylcyclohexyl)ethenyl]thian-2-yl]-2-methylhexan-1-ol is sourced from PubChem (CID 143048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).