2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol

C20H38S3 — CID 122542893

IUPAC2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol
SMILESCC(CS)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1
InChIInChI=1S/C20H38S3/c1-13-5-7-17(15(3)11-21)9-19(13)23-20-10-18(16(4)12-22)8-6-14(20)2/h13-22H,5-12H2,1-4H3
InChIKeyUVXWBUCQWGEIFP-UHFFFAOYSA-N
MW374.73 g/mol
LogP6.46
Rot. Bonds6

About 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol

2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol (PubChem CID 122542893) has the molecular formula C20H38S3 and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol.

Molecular Properties

Compound Name2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol
PubChem CID122542893
Molecular FormulaC20H38S3
Molecular Weight374.73 g/mol
Exact Mass374.21
IUPAC Name2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol
SMILESCC(CS)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1
InChIInChI=1S/C20H38S3/c1-13-5-7-17(15(3)11-21)9-19(13)23-20-10-18(16(4)12-22)8-6-14(20)2/h13-22H,5-12H2,1-4H3
InChIKeyUVXWBUCQWGEIFP-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol?
The IUPAC name of 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol (CID 122542893) is 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol.
What is the SMILES notation for 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol?
The canonical SMILES for 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol is CC(CS)C1CCC(C)C(SC2CC(C(C)CS)CCC2C)C1.
What is the InChIKey of 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol?
The InChIKey is UVXWBUCQWGEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S3/c1-13-5-7-17(15(3)11-21)9-19(13)23-20-10-18(16(4)12-22)8-6-14(20)2/h13-22H,5-12H2,1-4H3.
What are the key properties of 2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol?
2-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-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-[4-methyl-3-[2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexyl]sulfanylcyclohexyl]propane-1-thiol is sourced from PubChem (CID 122542893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).