2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

C41H78S5 — CID 159843471

About 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol

2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (PubChem CID 159843471) has the molecular formula C41H78S5 and a molecular weight of 731.41 g/mol. Its IUPAC name is 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.

Molecular Properties

• Compound Name: 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
• PubChem CID: 159843471
• Molecular Formula: C41H78S5
• Molecular Weight: 731.41 g/mol
• Exact Mass: 730.47
• IUPAC Name: 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol
• SMILES: CC1CCC(C(C)CSCC(C)C2CCC(C)C(S)C2)CC1S.CCC(C)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1
• InChI: InChI=1S/C21H40S2.C20H38S3/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;1-13-5-7-17(9-19(13)21)15(3)11-23-12-16(4)18-8-6-14(2)20(22)10-18/h14-22H,6-13H2,1-5H3;13-22H,5-12H2,1-4H3
• InChIKey: NOZHLQMMULKOQR-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 0.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.41
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?

The IUPAC name of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol (CID 159843471) is 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol.

What is the SMILES notation for 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?

The canonical SMILES for 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;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.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;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?

The InChIKey is NOZHLQMMULKOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S2.C20H38S3/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;1-13-5-7-17(9-19(13)21)15(3)11-23-12-16(4)18-8-6-14(2)20(22)10-18/h14-22H,6-13H2,1-5H3;13-22H,5-12H2,1-4H3.

What are the key properties of 2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol?

2-[3-(5-butan-2-yl-2-methylcyclohexyl)sulfanyl-4-methylcyclohexyl]propane-1-thiol;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol has a molecular weight of 731.41 g/mol, XLogP of 13.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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;2-methyl-5-[1-[2-(4-methyl-3-sulfanylcyclohexyl)propylsulfanyl]propan-2-yl]cyclohexane-1-thiol is sourced from PubChem (CID 159843471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).