S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate

C11H12ClNO3S — CID 163621360

IUPACS-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate
SMILESCOC(=O)N[C@@H](C(=O)SC)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO3S/c1-16-11(15)13-9(10(14)17-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3,(H,13,15)/t9-/m1/s1
InChIKeyHOJNIJSMXCFOCX-SECBINFHSA-N
MW273.74 g/mol
LogP2.63
Rot. Bonds3

About S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate

S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate (PubChem CID 163621360) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate.

Molecular Properties

Compound NameS-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate
PubChem CID163621360
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC NameS-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate
SMILESCOC(=O)N[C@@H](C(=O)SC)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO3S/c1-16-11(15)13-9(10(14)17-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3,(H,13,15)/t9-/m1/s1
InChIKeyHOJNIJSMXCFOCX-SECBINFHSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(2-chlorophenyl)acetic acid;(2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)acetic acid
CID 159886454
ethane;fluoro N-[1-(2-chlorophenyl)-2-oxopropyl]carbamate
CID 143630066
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
(2R)-2-(methoxycarbonylamino)-2-(2-methylphenyl)acetic acid
CID 67681824
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
(2R)-2-(2-chlorophenyl)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]acetic acid
CID 107316028
methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2301609
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315217
methyl 2-(2-chlorophenyl)-2-[(2-chlorophenyl)methylamino]acetate
CID 78845715
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 2-(2-chlorophenyl)-2-(cyclopentylamino)acetate
CID 60727132

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate?
The IUPAC name of S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate (CID 163621360) is S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate.
What is the SMILES notation for S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate?
The canonical SMILES for S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate is COC(=O)N[C@@H](C(=O)SC)c1ccccc1Cl.
What is the InChIKey of S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate?
The InChIKey is HOJNIJSMXCFOCX-SECBINFHSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-16-11(15)13-9(10(14)17-2)7-5-3-4-6-8(7)12/h3-6,9H,1-2H3,(H,13,15)/t9-/m1/s1.
What are the key properties of S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate?
S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate has a molecular weight of 273.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)ethanethioate is sourced from PubChem (CID 163621360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).