S-methyl 1-benzothiophene-3-carbothioate

C10H8OS2 — CID 119090486

IUPACS-methyl 1-benzothiophene-3-carbothioate
SMILESCSC(=O)c1csc2ccccc12
InChIInChI=1S/C10H8OS2/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyWIHZVFWMPFVUNX-UHFFFAOYSA-N
MW208.31 g/mol
LogP3.40
Rot. Bonds1

About S-methyl 1-benzothiophene-3-carbothioate

S-methyl 1-benzothiophene-3-carbothioate (PubChem CID 119090486) has the molecular formula C10H8OS2 and a molecular weight of 208.31 g/mol. Its IUPAC name is S-methyl 1-benzothiophene-3-carbothioate.

Molecular Properties

Compound NameS-methyl 1-benzothiophene-3-carbothioate
PubChem CID119090486
Molecular FormulaC10H8OS2
Molecular Weight208.31 g/mol
Exact Mass208.00
IUPAC NameS-methyl 1-benzothiophene-3-carbothioate
SMILESCSC(=O)c1csc2ccccc12
InChIInChI=1S/C10H8OS2/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyWIHZVFWMPFVUNX-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
ethyl 1-benzothiophene-3-carboxylate
CID 898679
3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
1-benzothiophen-3-yl-(2-bromophenyl)methanone
CID 43161888
N-(4-aminophenyl)-1-benzothiophene-3-carboxamide
CID 55012552
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
1-benzothiophen-3-yl-(2-methylfuran-3-yl)methanone
CID 43463414
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
1-benzothiophen-3-yl-(2,2-dimethylcyclopentyl)methanone
CID 107176367

Frequently Asked Questions

What is the IUPAC name of S-methyl 1-benzothiophene-3-carbothioate?
The IUPAC name of S-methyl 1-benzothiophene-3-carbothioate (CID 119090486) is S-methyl 1-benzothiophene-3-carbothioate.
What is the SMILES notation for S-methyl 1-benzothiophene-3-carbothioate?
The canonical SMILES for S-methyl 1-benzothiophene-3-carbothioate is CSC(=O)c1csc2ccccc12.
What is the InChIKey of S-methyl 1-benzothiophene-3-carbothioate?
The InChIKey is WIHZVFWMPFVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS2/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of S-methyl 1-benzothiophene-3-carbothioate?
S-methyl 1-benzothiophene-3-carbothioate has a molecular weight of 208.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 1-benzothiophene-3-carbothioate is sourced from PubChem (CID 119090486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).