5-cyano-2-propan-2-ylbenzenecarbothioic S-acid

C11H11NOS — CID 141177242

IUPAC5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
SMILESCC(C)c1ccc(C#N)cc1C(=O)S
InChIInChI=1S/C11H11NOS/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-5,7H,1-2H3,(H,13,14)
InChIKeyKRNUDAIZRCCWRA-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.75
Rot. Bonds2

About 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid

5-cyano-2-propan-2-ylbenzenecarbothioic S-acid (PubChem CID 141177242) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
PubChem CID141177242
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
SMILESCC(C)c1ccc(C#N)cc1C(=O)S
InChIInChI=1S/C11H11NOS/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-5,7H,1-2H3,(H,13,14)
InChIKeyKRNUDAIZRCCWRA-UHFFFAOYSA-N
XLogP2.75
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
CID 173002357
S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
CID 15718519
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
CID 142166276
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
CID 155452568
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid?
The IUPAC name of 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid (CID 141177242) is 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid.
What is the SMILES notation for 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid?
The canonical SMILES for 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid is CC(C)c1ccc(C#N)cc1C(=O)S.
What is the InChIKey of 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid?
The InChIKey is KRNUDAIZRCCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-5,7H,1-2H3,(H,13,14).
What are the key properties of 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid?
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid has a molecular weight of 205.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-propan-2-ylbenzenecarbothioic S-acid is sourced from PubChem (CID 141177242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).