S-amino benzenecarbothioate

C7H7NOS — CID 569822

IUPACS-amino benzenecarbothioate
SMILESNSC(=O)c1ccccc1
InChIInChI=1S/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2
InChIKeyNEQRDYYMIIIVPW-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.43
Rot. Bonds1

About S-amino benzenecarbothioate

S-amino benzenecarbothioate (PubChem CID 569822) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is S-amino benzenecarbothioate.

Molecular Properties

Compound NameS-amino benzenecarbothioate
PubChem CID569822
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC NameS-amino benzenecarbothioate
SMILESNSC(=O)c1ccccc1
InChIInChI=1S/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2
InChIKeyNEQRDYYMIIIVPW-UHFFFAOYSA-N
XLogP1.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzamide;hydron
CID 68819060
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
hydrazine;S-methylsulfanyl benzenecarbothioate
CID 174795675
S-methylsulfanyl benzenecarbothioate
CID 15469185
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
diphenylmethanone;hydron;fluoride
CID 21465824
(4-aminosulfanylphenyl)-phenylmethanone
CID 174353142
S-ethynyl benzenecarbothioate
CID 88520034
S-(1-phenylethenyl)thiohydroxylamine
CID 152889911
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of S-amino benzenecarbothioate?
The IUPAC name of S-amino benzenecarbothioate (CID 569822) is S-amino benzenecarbothioate.
What is the SMILES notation for S-amino benzenecarbothioate?
The canonical SMILES for S-amino benzenecarbothioate is NSC(=O)c1ccccc1.
What is the InChIKey of S-amino benzenecarbothioate?
The InChIKey is NEQRDYYMIIIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,8H2.
What are the key properties of S-amino benzenecarbothioate?
S-amino benzenecarbothioate has a molecular weight of 153.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-amino benzenecarbothioate is sourced from PubChem (CID 569822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).