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'}

Analyze cyclohexane-1,1,2-trithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentane-1,1,2-trithiol
CID 141366875
cyclopentane-1,1,2-trithiol
CID 141308098
1-ethylcyclohexane-1,2-dithiol
CID 87150562
2,2,4,4-tetramethylcyclooctane-1-thiol
CID 89408985
(5R,11S)-spiro[5.5]undecane-5,11-diol
CID 10997722
(4S,5R,10R)-spiro[4.5]decane-4,10-diol
CID 14934378
(4S,5R)-spiro[4.5]decane-4,10-diol
CID 135069767
1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol
CID 166778345
1-(cyclohexylmethyl)cyclohexane-1-thiol
CID 144560973
spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,1'-cyclohexane]
CID 123272406
(4S,5R,12R)-spiro[4.7]dodecane-4,12-diol
CID 11127251
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469

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).