2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol

C21H40S2 — CID 122542761

IUPAC2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol
SMILESCCC(C)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1
InChIInChI=1S/C21H40S2/c1-6-14(2)18-9-7-15(3)20(11-18)23-21-12-19(17(5)13-22)10-8-16(21)4/h14-22H,6-13H2,1-5H3
InChIKeyQSYCAMUURZZXKF-UHFFFAOYSA-N
MW356.69 g/mol
LogP6.94
Rot. Bonds6

About 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol

2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol (PubChem CID 122542761) has the molecular formula C21H40S2 and a molecular weight of 356.69 g/mol. Its IUPAC name is 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol.

Molecular Properties

Compound Name2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol
PubChem CID122542761
Molecular FormulaC21H40S2
Molecular Weight356.69 g/mol
Exact Mass356.26
IUPAC Name2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol
SMILESCCC(C)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1
InChIInChI=1S/C21H40S2/c1-6-14(2)18-9-7-15(3)20(11-18)23-21-12-19(17(5)13-22)10-8-16(21)4/h14-22H,6-13H2,1-5H3
InChIKeyQSYCAMUURZZXKF-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.69
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The IUPAC name of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol (CID 122542761) is 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol.
What is the SMILES notation for 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The canonical SMILES for 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol is CCC(C)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1.
What is the InChIKey of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol?
The InChIKey is QSYCAMUURZZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S2/c1-6-14(2)18-9-7-15(3)20(11-18)23-21-12-19(17(5)13-22)10-8-16(21)4/h14-22H,6-13H2,1-5H3.
What are the key properties of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol?
2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol has a molecular weight of 356.69 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol is sourced from PubChem (CID 122542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).