methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate

C8H16ClNO3S — CID 134896434

IUPACmethyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(C)S(=O)CCCl
InChIInChI=1S/C8H16ClNO3S/c1-6(10-8(11)13-3)7(2)14(12)5-4-9/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7?,14?/m0/s1
InChIKeyAKXSXYZABZFPMV-QMVJYLJWSA-N
MW241.74 g/mol
LogP1.11
Rot. Bonds5

About methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate

methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate (PubChem CID 134896434) has the molecular formula C8H16ClNO3S and a molecular weight of 241.74 g/mol. Its IUPAC name is methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate
PubChem CID134896434
Molecular FormulaC8H16ClNO3S
Molecular Weight241.74 g/mol
Exact Mass241.05
IUPAC Namemethyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(C)S(=O)CCCl
InChIInChI=1S/C8H16ClNO3S/c1-6(10-8(11)13-3)7(2)14(12)5-4-9/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7?,14?/m0/s1
InChIKeyAKXSXYZABZFPMV-QMVJYLJWSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate (CID 134896434) is methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate is COC(=O)N[C@@H](C)C(C)S(=O)CCCl.
What is the InChIKey of methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate?
The InChIKey is AKXSXYZABZFPMV-QMVJYLJWSA-N. The full InChI is InChI=1S/C8H16ClNO3S/c1-6(10-8(11)13-3)7(2)14(12)5-4-9/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7?,14?/m0/s1.
What are the key properties of methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate?
methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate has a molecular weight of 241.74 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-(2-chloroethylsulfinyl)butan-2-yl]carbamate is sourced from PubChem (CID 134896434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).