S-(2-aminoethyl) benzenecarbothioate

C9H11NOS — CID 28641

IUPACS-(2-aminoethyl) benzenecarbothioate
SMILESNCCSC(=O)c1ccccc1
InChIInChI=1S/C9H11NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKeyRXAXEXYDIIGAFS-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.52
Rot. Bonds3

About S-(2-aminoethyl) benzenecarbothioate

S-(2-aminoethyl) benzenecarbothioate (PubChem CID 28641) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is S-(2-aminoethyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) benzenecarbothioate
PubChem CID28641
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameS-(2-aminoethyl) benzenecarbothioate
SMILESNCCSC(=O)c1ccccc1
InChIInChI=1S/C9H11NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKeyRXAXEXYDIIGAFS-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl thiobenzoate
CID 80024
S-(Phenylmethyl) benzenecarbothioate
CID 25954
Phenacyl thiocyanate
CID 219693
S-Octyl benzenecarbothioate
CID 65602
Benzenecarbothioic acid, S-ethyl ester
CID 480027
Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride
CID 28640
S-(phenylcarbonyl)-L-cysteine
CID 3246356
S-(2-Acetamidoethyl) benzenecarbothioate
CID 281604
S-Propyl benzenecarbothioate
CID 236461
Benzoylthiocholine
CID 13960253
S-(2-((3-amino-3-oxopropyl)amino)ethyl) benzothioate
CID 284777
S-[2-(acetylamino)ethyl] 4-fluorobenzenecarbothioate
CID 2245986

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) benzenecarbothioate?
The IUPAC name of S-(2-aminoethyl) benzenecarbothioate (CID 28641) is S-(2-aminoethyl) benzenecarbothioate.
What is the SMILES notation for S-(2-aminoethyl) benzenecarbothioate?
The canonical SMILES for S-(2-aminoethyl) benzenecarbothioate is NCCSC(=O)c1ccccc1.
What is the InChIKey of S-(2-aminoethyl) benzenecarbothioate?
The InChIKey is RXAXEXYDIIGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2.
What are the key properties of S-(2-aminoethyl) benzenecarbothioate?
S-(2-aminoethyl) benzenecarbothioate has a molecular weight of 181.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) benzenecarbothioate is sourced from PubChem (CID 28641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).