(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol

C26H48S — CID 129259906

IUPAC(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol
SMILESCCCC(C)CCC(CS)/C(C)=C/C/C(C)=C/C/C(C)=C/CC(C)(C)CC
InChIInChI=1S/C26H48S/c1-9-11-21(3)15-17-25(20-27)24(6)16-14-22(4)12-13-23(5)18-19-26(7,8)10-2/h12,16,18,21,25,27H,9-11,13-15,17,19-20H2,1-8H3/b22-12+,23-18+,24-16+
InChIKeyBKKXURSAPLXQJF-GOPZIKIPSA-N
MW392.74 g/mol
LogP9.19
Rot. Bonds14

About (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol

(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol (PubChem CID 129259906) has the molecular formula C26H48S and a molecular weight of 392.74 g/mol. Its IUPAC name is (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol.

Molecular Properties

Compound Name(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol
PubChem CID129259906
Molecular FormulaC26H48S
Molecular Weight392.74 g/mol
Exact Mass392.35
IUPAC Name(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol
SMILESCCCC(C)CCC(CS)/C(C)=C/C/C(C)=C/C/C(C)=C/CC(C)(C)CC
InChIInChI=1S/C26H48S/c1-9-11-21(3)15-17-25(20-27)24(6)16-14-22(4)12-13-23(5)18-19-26(7,8)10-2/h12,16,18,21,25,27H,9-11,13-15,17,19-20H2,1-8H3/b22-12+,23-18+,24-16+
InChIKeyBKKXURSAPLXQJF-GOPZIKIPSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.74
LogP ≤ 59.19
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

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2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-
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[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
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CID 155014798
[(1R)-1-[(2S)-2-(difluoromethyl)butyl]-3-methylcyclopent-2-en-1-yl]methanethiol
CID 168880775
(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol
CID 174090001
(E)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 11324432
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
(E)-3,7,11-trimethyldodec-6-ene-1-thiol
CID 171109149
(E)-2,2-dimethyl-4-(2-methylpropyl)-5,5-dipropylundec-3-ene
CID 14195733
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104

Frequently Asked Questions

What is the IUPAC name of (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol?
The IUPAC name of (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol (CID 129259906) is (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol.
What is the SMILES notation for (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol?
The canonical SMILES for (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol is CCCC(C)CCC(CS)/C(C)=C/C/C(C)=C/C/C(C)=C/CC(C)(C)CC.
What is the InChIKey of (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol?
The InChIKey is BKKXURSAPLXQJF-GOPZIKIPSA-N. The full InChI is InChI=1S/C26H48S/c1-9-11-21(3)15-17-25(20-27)24(6)16-14-22(4)12-13-23(5)18-19-26(7,8)10-2/h12,16,18,21,25,27H,9-11,13-15,17,19-20H2,1-8H3/b22-12+,23-18+,24-16+.
What are the key properties of (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol?
(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol has a molecular weight of 392.74 g/mol, XLogP of 9.19, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol is sourced from PubChem (CID 129259906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).