S-thiophen-2-yl butanethioate

C8H10OS2 — CID 87653443

IUPACS-thiophen-2-yl butanethioate
SMILESCCCC(=O)Sc1cccs1
InChIInChI=1S/C8H10OS2/c1-2-4-7(9)11-8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChIKeyRGWSBDARAQFFON-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.17
Rot. Bonds3

About S-thiophen-2-yl butanethioate

S-thiophen-2-yl butanethioate (PubChem CID 87653443) has the molecular formula C8H10OS2 and a molecular weight of 186.30 g/mol. Its IUPAC name is S-thiophen-2-yl butanethioate.

Molecular Properties

Compound NameS-thiophen-2-yl butanethioate
PubChem CID87653443
Molecular FormulaC8H10OS2
Molecular Weight186.30 g/mol
Exact Mass186.02
IUPAC NameS-thiophen-2-yl butanethioate
SMILESCCCC(=O)Sc1cccs1
InChIInChI=1S/C8H10OS2/c1-2-4-7(9)11-8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChIKeyRGWSBDARAQFFON-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-thiophen-2-yl butanethioate 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-thiophen-2-ylsulfanylpentan-3-one
CID 64866095
2-[(Z)-1-octylsulfanyldec-1-en-2-yl]sulfanylthiophene
CID 72714240
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658
N-(3-thiophen-2-ylsulfanylpropyl)acetamide
CID 58169495
5-thiophen-2-ylsulfanylpentanehydrazide
CID 63580812
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
N-propyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704675
4-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 43229376
2-[(2S)-butan-2-yl]sulfanylthiophene
CID 89122667
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679

Frequently Asked Questions

What is the IUPAC name of S-thiophen-2-yl butanethioate?
The IUPAC name of S-thiophen-2-yl butanethioate (CID 87653443) is S-thiophen-2-yl butanethioate.
What is the SMILES notation for S-thiophen-2-yl butanethioate?
The canonical SMILES for S-thiophen-2-yl butanethioate is CCCC(=O)Sc1cccs1.
What is the InChIKey of S-thiophen-2-yl butanethioate?
The InChIKey is RGWSBDARAQFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS2/c1-2-4-7(9)11-8-5-3-6-10-8/h3,5-6H,2,4H2,1H3.
What are the key properties of S-thiophen-2-yl butanethioate?
S-thiophen-2-yl butanethioate has a molecular weight of 186.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-thiophen-2-yl butanethioate is sourced from PubChem (CID 87653443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).