5-phenylthiophene-2-carbothioate

C11H7OS2- — CID 86737927

IUPAC5-phenylthiophene-2-carbothioate
SMILESO=C([S-])c1ccc(-c2ccccc2)s1
InChIInChI=1S/C11H8OS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1
InChIKeyBOWGOHXROINHFT-UHFFFAOYSA-M
MW219.31 g/mol
LogP3.10
Rot. Bonds2

About 5-phenylthiophene-2-carbothioate

5-phenylthiophene-2-carbothioate (PubChem CID 86737927) has the molecular formula C11H7OS2- and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-phenylthiophene-2-carbothioate.

Molecular Properties

Compound Name5-phenylthiophene-2-carbothioate
PubChem CID86737927
Molecular FormulaC11H7OS2-
Molecular Weight219.31 g/mol
Exact Mass218.99
IUPAC Name5-phenylthiophene-2-carbothioate
SMILESO=C([S-])c1ccc(-c2ccccc2)s1
InChIInChI=1S/C11H8OS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1
InChIKeyBOWGOHXROINHFT-UHFFFAOYSA-M
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
N,5-diphenylthiophene-2-carboxamide
CID 3746437
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
1-(5-phenylthiophen-2-yl)-2-piperidin-1-ylethanone
CID 90861887
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
CID 11734344
1-[5-(3-aminophenyl)thiophen-2-yl]-2-phenylethanone
CID 159241460
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
4-oxo-6-phenylthiopyran-2-carboxylic acid
CID 171384709
(4S)-5-amino-5-oxo-4-[(5-phenylthiophene-2-carbonyl)amino]pentanoic acid
CID 143394412
N-[2-(4-hydroxyphenyl)ethyl]-5-phenylthiophene-2-carboxamide
CID 117089481
N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide
CID 15967029

Frequently Asked Questions

What is the IUPAC name of 5-phenylthiophene-2-carbothioate?
The IUPAC name of 5-phenylthiophene-2-carbothioate (CID 86737927) is 5-phenylthiophene-2-carbothioate.
What is the SMILES notation for 5-phenylthiophene-2-carbothioate?
The canonical SMILES for 5-phenylthiophene-2-carbothioate is O=C([S-])c1ccc(-c2ccccc2)s1.
What is the InChIKey of 5-phenylthiophene-2-carbothioate?
The InChIKey is BOWGOHXROINHFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8OS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1.
What are the key properties of 5-phenylthiophene-2-carbothioate?
5-phenylthiophene-2-carbothioate has a molecular weight of 219.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthiophene-2-carbothioate is sourced from PubChem (CID 86737927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).