methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate

C10H10Cl3NO2S — CID 786389

IUPACmethyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
SMILESCOC(=O)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c1-16-10(15)14-9(8(12)13)17-7-4-2-6(11)3-5-7/h2-5,8-9H,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOOPSOBZLVAZZRL-VIFPVBQESA-N
MW314.62 g/mol
LogP3.92
Rot. Bonds4

About methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate

methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate (PubChem CID 786389) has the molecular formula C10H10Cl3NO2S and a molecular weight of 314.62 g/mol. Its IUPAC name is methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
PubChem CID786389
Molecular FormulaC10H10Cl3NO2S
Molecular Weight314.62 g/mol
Exact Mass312.95
IUPAC Namemethyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
SMILESCOC(=O)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c1-16-10(15)14-9(8(12)13)17-7-4-2-6(11)3-5-7/h2-5,8-9H,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOOPSOBZLVAZZRL-VIFPVBQESA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
CID 45142516
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
CID 99737731
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
1-chloro-4-(dichloromethylsulfanyl)benzene
CID 15869632
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethoxy)propanamide
CID 79676327
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
N-carbamoyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 4003837

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate (CID 786389) is methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate is COC(=O)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)Cl.
What is the InChIKey of methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
The InChIKey is OOPSOBZLVAZZRL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10Cl3NO2S/c1-16-10(15)14-9(8(12)13)17-7-4-2-6(11)3-5-7/h2-5,8-9H,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate?
methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate has a molecular weight of 314.62 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate is sourced from PubChem (CID 786389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).