3-anilinopropane-1,2-dithiol

C9H13NS2 — CID 71362125

IUPAC3-anilinopropane-1,2-dithiol
SMILESSCC(S)CNc1ccccc1
InChIInChI=1S/C9H13NS2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2
InChIKeyOOIXOQGBRDVZCM-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.33
Rot. Bonds4

About 3-anilinopropane-1,2-dithiol

3-anilinopropane-1,2-dithiol (PubChem CID 71362125) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-anilinopropane-1,2-dithiol.

Molecular Properties

Compound Name3-anilinopropane-1,2-dithiol
PubChem CID71362125
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name3-anilinopropane-1,2-dithiol
SMILESSCC(S)CNc1ccccc1
InChIInChI=1S/C9H13NS2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2
InChIKeyOOIXOQGBRDVZCM-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-anilinopropane-1,2-dithiol?
The IUPAC name of 3-anilinopropane-1,2-dithiol (CID 71362125) is 3-anilinopropane-1,2-dithiol.
What is the SMILES notation for 3-anilinopropane-1,2-dithiol?
The canonical SMILES for 3-anilinopropane-1,2-dithiol is SCC(S)CNc1ccccc1.
What is the InChIKey of 3-anilinopropane-1,2-dithiol?
The InChIKey is OOIXOQGBRDVZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2.
What are the key properties of 3-anilinopropane-1,2-dithiol?
3-anilinopropane-1,2-dithiol has a molecular weight of 199.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropane-1,2-dithiol is sourced from PubChem (CID 71362125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).