1-(2-sulfanylpropyl)cyclohexane-1-thiol

C9H18S2 — CID 20571466

IUPAC1-(2-sulfanylpropyl)cyclohexane-1-thiol
SMILESCC(S)CC1(S)CCCCC1
InChIInChI=1S/C9H18S2/c1-8(10)7-9(11)5-3-2-4-6-9/h8,10-11H,2-7H2,1H3
InChIKeyBJTWAHXNMCFECS-UHFFFAOYSA-N
MW190.38 g/mol
LogP3.33
Rot. Bonds2

About 1-(2-sulfanylpropyl)cyclohexane-1-thiol

1-(2-sulfanylpropyl)cyclohexane-1-thiol (PubChem CID 20571466) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 1-(2-sulfanylpropyl)cyclohexane-1-thiol.

Molecular Properties

Compound Name1-(2-sulfanylpropyl)cyclohexane-1-thiol
PubChem CID20571466
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name1-(2-sulfanylpropyl)cyclohexane-1-thiol
SMILESCC(S)CC1(S)CCCCC1
InChIInChI=1S/C9H18S2/c1-8(10)7-9(11)5-3-2-4-6-9/h8,10-11H,2-7H2,1H3
InChIKeyBJTWAHXNMCFECS-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.33
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 1-(2-sulfanylpropyl)cyclohexane-1-thiol?
The IUPAC name of 1-(2-sulfanylpropyl)cyclohexane-1-thiol (CID 20571466) is 1-(2-sulfanylpropyl)cyclohexane-1-thiol.
What is the SMILES notation for 1-(2-sulfanylpropyl)cyclohexane-1-thiol?
The canonical SMILES for 1-(2-sulfanylpropyl)cyclohexane-1-thiol is CC(S)CC1(S)CCCCC1.
What is the InChIKey of 1-(2-sulfanylpropyl)cyclohexane-1-thiol?
The InChIKey is BJTWAHXNMCFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-8(10)7-9(11)5-3-2-4-6-9/h8,10-11H,2-7H2,1H3.
What are the key properties of 1-(2-sulfanylpropyl)cyclohexane-1-thiol?
1-(2-sulfanylpropyl)cyclohexane-1-thiol has a molecular weight of 190.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylpropyl)cyclohexane-1-thiol is sourced from PubChem (CID 20571466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).