1-pentylsulfanylcyclohexane-1-thiol

C11H22S2 — CID 88688245

IUPAC1-pentylsulfanylcyclohexane-1-thiol
SMILESCCCCCSC1(S)CCCCC1
InChIInChI=1S/C11H22S2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h12H,2-10H2,1H3
InChIKeyDKTBXKBMUJITRH-UHFFFAOYSA-N
MW218.43 g/mol
LogP4.50
Rot. Bonds5

About 1-pentylsulfanylcyclohexane-1-thiol

1-pentylsulfanylcyclohexane-1-thiol (PubChem CID 88688245) has the molecular formula C11H22S2 and a molecular weight of 218.43 g/mol. Its IUPAC name is 1-pentylsulfanylcyclohexane-1-thiol.

Molecular Properties

Compound Name1-pentylsulfanylcyclohexane-1-thiol
PubChem CID88688245
Molecular FormulaC11H22S2
Molecular Weight218.43 g/mol
Exact Mass218.12
IUPAC Name1-pentylsulfanylcyclohexane-1-thiol
SMILESCCCCCSC1(S)CCCCC1
InChIInChI=1S/C11H22S2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h12H,2-10H2,1H3
InChIKeyDKTBXKBMUJITRH-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanylcyclohexane-1-thiol?
The IUPAC name of 1-pentylsulfanylcyclohexane-1-thiol (CID 88688245) is 1-pentylsulfanylcyclohexane-1-thiol.
What is the SMILES notation for 1-pentylsulfanylcyclohexane-1-thiol?
The canonical SMILES for 1-pentylsulfanylcyclohexane-1-thiol is CCCCCSC1(S)CCCCC1.
What is the InChIKey of 1-pentylsulfanylcyclohexane-1-thiol?
The InChIKey is DKTBXKBMUJITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h12H,2-10H2,1H3.
What are the key properties of 1-pentylsulfanylcyclohexane-1-thiol?
1-pentylsulfanylcyclohexane-1-thiol has a molecular weight of 218.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanylcyclohexane-1-thiol is sourced from PubChem (CID 88688245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).