methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate

C12H13Cl2NO3S — CID 98207086

IUPACmethyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](NC(=O)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-18-9(16)7-19-12(10(13)14)15-11(17)8-5-3-2-4-6-8/h2-6,10,12H,7H2,1H3,(H,15,17)/t12-/m1/s1
InChIKeyDQSGMTJRMMNFDB-GFCCVEGCSA-N
MW322.21 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate

methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate (PubChem CID 98207086) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
PubChem CID98207086
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Namemethyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](NC(=O)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-18-9(16)7-19-12(10(13)14)15-11(17)8-5-3-2-4-6-8/h2-6,10,12H,7H2,1H3,(H,15,17)/t12-/m1/s1
InChIKeyDQSGMTJRMMNFDB-GFCCVEGCSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
CID 45142517
N-(2,2-dichloro-1-methoxyethyl)benzamide
CID 3544420
methyl 3-benzamidobutanoate
CID 10857046
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-(1-chloropentyl)benzamide
CID 154358932
N-(1-methoxypropyl)benzamide
CID 102478557
N-(1-chloro-2-oxobutyl)benzamide
CID 13139265
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-(1-chloropropan-2-yl)benzamide
CID 3683093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate (CID 98207086) is methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate is COC(=O)CS[C@@H](NC(=O)c1ccccc1)C(Cl)Cl.
What is the InChIKey of methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate?
The InChIKey is DQSGMTJRMMNFDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-18-9(16)7-19-12(10(13)14)15-11(17)8-5-3-2-4-6-8/h2-6,10,12H,7H2,1H3,(H,15,17)/t12-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate?
methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate has a molecular weight of 322.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate is sourced from PubChem (CID 98207086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).