1-propan-2-ylsulfanylethane-1,1-dithiol

C5H12S3 — CID 141251524

IUPAC1-propan-2-ylsulfanylethane-1,1-dithiol
SMILESCC(C)SC(C)(S)S
InChIInChI=1S/C5H12S3/c1-4(2)8-5(3,6)7/h4,6-7H,1-3H3
InChIKeyVZMOGNVQIREUCH-UHFFFAOYSA-N
MW168.35 g/mol
LogP2.66
Rot. Bonds2

About 1-propan-2-ylsulfanylethane-1,1-dithiol

1-propan-2-ylsulfanylethane-1,1-dithiol (PubChem CID 141251524) has the molecular formula C5H12S3 and a molecular weight of 168.35 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylethane-1,1-dithiol.

Molecular Properties

Compound Name1-propan-2-ylsulfanylethane-1,1-dithiol
PubChem CID141251524
Molecular FormulaC5H12S3
Molecular Weight168.35 g/mol
Exact Mass168.01
IUPAC Name1-propan-2-ylsulfanylethane-1,1-dithiol
SMILESCC(C)SC(C)(S)S
InChIInChI=1S/C5H12S3/c1-4(2)8-5(3,6)7/h4,6-7H,1-3H3
InChIKeyVZMOGNVQIREUCH-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 1-propan-2-ylsulfanylethane-1,1-dithiol 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

2,3-dimethylpentane-2-thiol
CID 90985123
3-iodo-2-methylbutane-2-thiol
CID 88560023
2-(trifluoromethylsulfanyl)propane
CID 588919
1-chloro-2-methyl-2-propan-2-ylsulfanylpropane
CID 130648512
2-(1-hydroxy-2-propan-2-ylsulfanylpropan-2-yl)sulfanyl-2-propan-2-ylsulfanylpropan-1-ol
CID 54198001
2-(1,1,2,2,2-pentafluoroethylsulfanyl)propane
CID 158061583
2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane
CID 126627041
3-tert-butyl-2,4,4-trimethylpentane-2-thiol
CID 87156736
3-aminobutane-2,2-dithiol
CID 145385603
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
4-methylpentane-2,2,3,3-tetrathiol
CID 135254377
2-methylsulfanylpropane-2-thiol
CID 123824201

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylethane-1,1-dithiol?
The IUPAC name of 1-propan-2-ylsulfanylethane-1,1-dithiol (CID 141251524) is 1-propan-2-ylsulfanylethane-1,1-dithiol.
What is the SMILES notation for 1-propan-2-ylsulfanylethane-1,1-dithiol?
The canonical SMILES for 1-propan-2-ylsulfanylethane-1,1-dithiol is CC(C)SC(C)(S)S.
What is the InChIKey of 1-propan-2-ylsulfanylethane-1,1-dithiol?
The InChIKey is VZMOGNVQIREUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S3/c1-4(2)8-5(3,6)7/h4,6-7H,1-3H3.
What are the key properties of 1-propan-2-ylsulfanylethane-1,1-dithiol?
1-propan-2-ylsulfanylethane-1,1-dithiol has a molecular weight of 168.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylethane-1,1-dithiol is sourced from PubChem (CID 141251524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).