benzyl N-(2-oxo-3-sulfanylpropyl)carbamate

C11H13NO3S — CID 24832042

IUPACbenzyl N-(2-oxo-3-sulfanylpropyl)carbamate
SMILESO=C(CS)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO3S/c13-10(8-16)6-12-11(14)15-7-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,12,14)
InChIKeyKNMMCGLUSMXCSY-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.41
Rot. Bonds5

About benzyl N-(2-oxo-3-sulfanylpropyl)carbamate

benzyl N-(2-oxo-3-sulfanylpropyl)carbamate (PubChem CID 24832042) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is benzyl N-(2-oxo-3-sulfanylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-oxo-3-sulfanylpropyl)carbamate
PubChem CID24832042
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namebenzyl N-(2-oxo-3-sulfanylpropyl)carbamate
SMILESO=C(CS)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO3S/c13-10(8-16)6-12-11(14)15-7-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,12,14)
InChIKeyKNMMCGLUSMXCSY-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(2-oxohept-6-ynyl)carbamate
CID 165468549
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxo-3-sulfanylpropyl)carbamate?
The IUPAC name of benzyl N-(2-oxo-3-sulfanylpropyl)carbamate (CID 24832042) is benzyl N-(2-oxo-3-sulfanylpropyl)carbamate.
What is the SMILES notation for benzyl N-(2-oxo-3-sulfanylpropyl)carbamate?
The canonical SMILES for benzyl N-(2-oxo-3-sulfanylpropyl)carbamate is O=C(CS)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxo-3-sulfanylpropyl)carbamate?
The InChIKey is KNMMCGLUSMXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-10(8-16)6-12-11(14)15-7-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,12,14).
What are the key properties of benzyl N-(2-oxo-3-sulfanylpropyl)carbamate?
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate has a molecular weight of 239.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxo-3-sulfanylpropyl)carbamate is sourced from PubChem (CID 24832042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).