(E)-3,7,11-trimethyldodec-6-ene-1-thiol

C15H30S — CID 171109149

IUPAC(E)-3,7,11-trimethyldodec-6-ene-1-thiol
SMILESC/C(=C\CCC(C)CCS)CCCC(C)C
InChIInChI=1S/C15H30S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9+
InChIKeyAQRPVTCBHRCHDS-NTEUORMPSA-N
MW242.47 g/mol
LogP5.50
Rot. Bonds9

About (E)-3,7,11-trimethyldodec-6-ene-1-thiol

(E)-3,7,11-trimethyldodec-6-ene-1-thiol (PubChem CID 171109149) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is (E)-3,7,11-trimethyldodec-6-ene-1-thiol.

Molecular Properties

Compound Name(E)-3,7,11-trimethyldodec-6-ene-1-thiol
PubChem CID171109149
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name(E)-3,7,11-trimethyldodec-6-ene-1-thiol
SMILESC/C(=C\CCC(C)CCS)CCCC(C)C
InChIInChI=1S/C15H30S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9+
InChIKeyAQRPVTCBHRCHDS-NTEUORMPSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-p-MENTHENE-8-THIOL
CID 6427135
(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
CID 44152305
6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
CID 10877566
(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
3-(b-Mercaptoethyl)cyclohexene
CID 14172617
2-(4-Methylcyclohexen-1-yl)propane-2-thiol
CID 44181960
(r)-p-Menthen-8-thiol
CID 52376493
Menthenethiol
CID 54383830
1-p-Menthene-9-thiol
CID 59610016
2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-
CID 21156049

Frequently Asked Questions

What is the IUPAC name of (E)-3,7,11-trimethyldodec-6-ene-1-thiol?
The IUPAC name of (E)-3,7,11-trimethyldodec-6-ene-1-thiol (CID 171109149) is (E)-3,7,11-trimethyldodec-6-ene-1-thiol.
What is the SMILES notation for (E)-3,7,11-trimethyldodec-6-ene-1-thiol?
The canonical SMILES for (E)-3,7,11-trimethyldodec-6-ene-1-thiol is C/C(=C\CCC(C)CCS)CCCC(C)C.
What is the InChIKey of (E)-3,7,11-trimethyldodec-6-ene-1-thiol?
The InChIKey is AQRPVTCBHRCHDS-NTEUORMPSA-N. The full InChI is InChI=1S/C15H30S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9+.
What are the key properties of (E)-3,7,11-trimethyldodec-6-ene-1-thiol?
(E)-3,7,11-trimethyldodec-6-ene-1-thiol has a molecular weight of 242.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7,11-trimethyldodec-6-ene-1-thiol is sourced from PubChem (CID 171109149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).