2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

C20H38S3 — CID 122542766

IUPAC2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
SMILESCC1CCC(C(C)CSCC(C)C2CCC(C)C(S)C2)CC1S
InChIInChI=1S/C20H38S3/c1-13-5-7-17(9-19(13)21)15(3)11-23-12-16(4)18-8-6-14(2)20(22)10-18/h13-22H,5-12H2,1-4H3
InChIKeyHKXXVMIMVRYRKQ-UHFFFAOYSA-N
MW374.73 g/mol
LogP6.46
Rot. Bonds6

About 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (PubChem CID 122542766) has the molecular formula C20H38S3 and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.

Molecular Properties

Compound Name2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
PubChem CID122542766
Molecular FormulaC20H38S3
Molecular Weight374.73 g/mol
Exact Mass374.21
IUPAC Name2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
SMILESCC1CCC(C(C)CSCC(C)C2CCC(C)C(S)C2)CC1S
InChIInChI=1S/C20H38S3/c1-13-5-7-17(9-19(13)21)15(3)11-23-12-16(4)18-8-6-14(2)20(22)10-18/h13-22H,5-12H2,1-4H3
InChIKeyHKXXVMIMVRYRKQ-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The IUPAC name of 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (CID 122542766) is 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.
What is the SMILES notation for 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The canonical SMILES for 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol is CC1CCC(C(C)CSCC(C)C2CCC(C)C(S)C2)CC1S.
What is the InChIKey of 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
The InChIKey is HKXXVMIMVRYRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S3/c1-13-5-7-17(9-19(13)21)15(3)11-23-12-16(4)18-8-6-14(2)20(22)10-18/h13-22H,5-12H2,1-4H3.
What are the key properties of 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?
2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol has a molecular weight of 374.73 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol is sourced from PubChem (CID 122542766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).