cyclohexane-1,1,2-trithiol

C6H12S3 — CID 140532753

IUPACcyclohexane-1,1,2-trithiol
SMILESSC1CCCCC1(S)S
InChIInChI=1S/C6H12S3/c7-5-3-1-2-4-6(5,8)9/h5,7-9H,1-4H2
InChIKeyNNTWHASYKMLQHS-UHFFFAOYSA-N
MW180.36 g/mol
LogP2.41
Rot. Bonds

About cyclohexane-1,1,2-trithiol

cyclohexane-1,1,2-trithiol (PubChem CID 140532753) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is cyclohexane-1,1,2-trithiol.

Molecular Properties

Compound Namecyclohexane-1,1,2-trithiol
PubChem CID140532753
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Namecyclohexane-1,1,2-trithiol
SMILESSC1CCCCC1(S)S
InChIInChI=1S/C6H12S3/c7-5-3-1-2-4-6(5,8)9/h5,7-9H,1-4H2
InChIKeyNNTWHASYKMLQHS-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 cyclohexane-1,1,2-trithiol?
The IUPAC name of cyclohexane-1,1,2-trithiol (CID 140532753) is cyclohexane-1,1,2-trithiol.
What is the SMILES notation for cyclohexane-1,1,2-trithiol?
The canonical SMILES for cyclohexane-1,1,2-trithiol is SC1CCCCC1(S)S.
What is the InChIKey of cyclohexane-1,1,2-trithiol?
The InChIKey is NNTWHASYKMLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c7-5-3-1-2-4-6(5,8)9/h5,7-9H,1-4H2.
What are the key properties of cyclohexane-1,1,2-trithiol?
cyclohexane-1,1,2-trithiol has a molecular weight of 180.36 g/mol, XLogP of 2.41, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1,2-trithiol is sourced from PubChem (CID 140532753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).