2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol

C10H20S2 — CID 20936

IUPAC2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
SMILESCC1CCC(C(C)CS)CC1S
InChIInChI=1S/C10H20S2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h7-12H,3-6H2,1-2H3
InChIKeySUNXFMPZAFGPFW-UHFFFAOYSA-N
MW204.40 g/mol
LogP3.29
Rot. Bonds2

About 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol

2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol (PubChem CID 20936) has the molecular formula C10H20S2 and a molecular weight of 204.40 g/mol. Its IUPAC name is 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol.

Molecular Properties

Compound Name2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
PubChem CID20936
Molecular FormulaC10H20S2
Molecular Weight204.40 g/mol
Exact Mass204.10
IUPAC Name2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
SMILESCC1CCC(C(C)CS)CC1S
InChIInChI=1S/C10H20S2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h7-12H,3-6H2,1-2H3
InChIKeySUNXFMPZAFGPFW-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol?
The IUPAC name of 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol (CID 20936) is 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol.
What is the SMILES notation for 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol?
The canonical SMILES for 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol is CC1CCC(C(C)CS)CC1S.
What is the InChIKey of 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol?
The InChIKey is SUNXFMPZAFGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h7-12H,3-6H2,1-2H3.
What are the key properties of 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol?
2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol has a molecular weight of 204.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol is sourced from PubChem (CID 20936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).