2-[(3-methylthiophen-2-yl)amino]ethanethiol

C7H11NS2 — CID 115223746

IUPAC2-[(3-methylthiophen-2-yl)amino]ethanethiol
SMILESCc1ccsc1NCCS
InChIInChI=1S/C7H11NS2/c1-6-2-5-10-7(6)8-3-4-9/h2,5,8-9H,3-4H2,1H3
InChIKeyKVBSDSUQOIXFJI-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.40
Rot. Bonds3

About 2-[(3-methylthiophen-2-yl)amino]ethanethiol

2-[(3-methylthiophen-2-yl)amino]ethanethiol (PubChem CID 115223746) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)amino]ethanethiol
PubChem CID115223746
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name2-[(3-methylthiophen-2-yl)amino]ethanethiol
SMILESCc1ccsc1NCCS
InChIInChI=1S/C7H11NS2/c1-6-2-5-10-7(6)8-3-4-9/h2,5,8-9H,3-4H2,1H3
InChIKeyKVBSDSUQOIXFJI-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
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 2-[(3-methylthiophen-2-yl)amino]ethanethiol?
The IUPAC name of 2-[(3-methylthiophen-2-yl)amino]ethanethiol (CID 115223746) is 2-[(3-methylthiophen-2-yl)amino]ethanethiol.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)amino]ethanethiol?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)amino]ethanethiol is Cc1ccsc1NCCS.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)amino]ethanethiol?
The InChIKey is KVBSDSUQOIXFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-6-2-5-10-7(6)8-3-4-9/h2,5,8-9H,3-4H2,1H3.
What are the key properties of 2-[(3-methylthiophen-2-yl)amino]ethanethiol?
2-[(3-methylthiophen-2-yl)amino]ethanethiol has a molecular weight of 173.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)amino]ethanethiol is sourced from PubChem (CID 115223746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).