(2S)-2-anilinopropanethioic S-acid

C9H11NOS — CID 87999378

IUPAC(2S)-2-anilinopropanethioic S-acid
SMILESC[C@H](Nc1ccccc1)C(=O)S
InChIInChI=1S/C9H11NOS/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChIKeySBJWTARZDFJFMH-ZETCQYMHSA-N
MW181.26 g/mol
LogP1.94
Rot. Bonds3

About (2S)-2-anilinopropanethioic S-acid

(2S)-2-anilinopropanethioic S-acid (PubChem CID 87999378) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-2-anilinopropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-anilinopropanethioic S-acid
PubChem CID87999378
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(2S)-2-anilinopropanethioic S-acid
SMILESC[C@H](Nc1ccccc1)C(=O)S
InChIInChI=1S/C9H11NOS/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChIKeySBJWTARZDFJFMH-ZETCQYMHSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
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

2-anilinopropanoic acid;hydrochloride
CID 19096756
(2R)-2-anilinopropanoate
CID 6946450
2-anilinopropanoate
CID 19754798
2-anilino-1-phenylpropan-1-one
CID 577481
methyl 2-anilinopropanoate
CID 3417283
acetaldehyde;2-anilinopropanoyl chloride
CID 174623203
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351
N-acetyl-2-anilino-N-hydroxypropanamide
CID 174456940
nitro (2S)-2-anilinopropanoate
CID 70085628
(2S)-2-anilinopropanoic acid;oxolane
CID 158034208
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-anilino-N-(cyanomethyl)propanamide
CID 23467229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilinopropanethioic S-acid?
The IUPAC name of (2S)-2-anilinopropanethioic S-acid (CID 87999378) is (2S)-2-anilinopropanethioic S-acid.
What is the SMILES notation for (2S)-2-anilinopropanethioic S-acid?
The canonical SMILES for (2S)-2-anilinopropanethioic S-acid is C[C@H](Nc1ccccc1)C(=O)S.
What is the InChIKey of (2S)-2-anilinopropanethioic S-acid?
The InChIKey is SBJWTARZDFJFMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-anilinopropanethioic S-acid?
(2S)-2-anilinopropanethioic S-acid has a molecular weight of 181.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilinopropanethioic S-acid is sourced from PubChem (CID 87999378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).