butan-2-yl 4-sulfanylthiophene-2-carboxylate

C9H12O2S2 — CID 107018189

IUPACbutan-2-yl 4-sulfanylthiophene-2-carboxylate
SMILESCCC(C)OC(=O)c1cc(S)cs1
InChIInChI=1S/C9H12O2S2/c1-3-6(2)11-9(10)8-4-7(12)5-13-8/h4-6,12H,3H2,1-2H3
InChIKeyXNUBWZYLJHMIEL-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.99
Rot. Bonds3

About butan-2-yl 4-sulfanylthiophene-2-carboxylate

butan-2-yl 4-sulfanylthiophene-2-carboxylate (PubChem CID 107018189) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is butan-2-yl 4-sulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-sulfanylthiophene-2-carboxylate
PubChem CID107018189
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Namebutan-2-yl 4-sulfanylthiophene-2-carboxylate
SMILESCCC(C)OC(=O)c1cc(S)cs1
InChIInChI=1S/C9H12O2S2/c1-3-6(2)11-9(10)8-4-7(12)5-13-8/h4-6,12H,3H2,1-2H3
InChIKeyXNUBWZYLJHMIEL-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butan-2-yl 4-sulfanylthiophene-2-carboxylate 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-propan-2-yloxyethyl 4-sulfanylthiophene-2-carboxylate
CID 107018469
N-(2-methylpentan-3-yl)-4-sulfanylthiophene-2-carboxamide
CID 107025092
N-methyl-N-propyl-4-sulfanylthiophene-2-carboxamide
CID 107022451
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-sulfanylthiophene-2-carboxamide
CID 107023129
N-(2-acetamidoethyl)-4-sulfanylthiophene-2-carboxamide
CID 107022996
N-(4-methylsulfanylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107035311
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
CID 22160971
butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate
CID 133060403
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-sulfanylthiophene-2-carboxamide
CID 107025304
oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
CID 107018742

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-sulfanylthiophene-2-carboxylate?
The IUPAC name of butan-2-yl 4-sulfanylthiophene-2-carboxylate (CID 107018189) is butan-2-yl 4-sulfanylthiophene-2-carboxylate.
What is the SMILES notation for butan-2-yl 4-sulfanylthiophene-2-carboxylate?
The canonical SMILES for butan-2-yl 4-sulfanylthiophene-2-carboxylate is CCC(C)OC(=O)c1cc(S)cs1.
What is the InChIKey of butan-2-yl 4-sulfanylthiophene-2-carboxylate?
The InChIKey is XNUBWZYLJHMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-3-6(2)11-9(10)8-4-7(12)5-13-8/h4-6,12H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-sulfanylthiophene-2-carboxylate?
butan-2-yl 4-sulfanylthiophene-2-carboxylate has a molecular weight of 216.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 107018189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).