(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate

C10H13ClN2O2S2 — CID 21150798

IUPAC(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate
SMILESCN(C)SSNC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2O2S2/c1-13(2)17-16-12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyCUHCOGLFBCWKDP-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.34
Rot. Bonds5

About (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate

(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate (PubChem CID 21150798) has the molecular formula C10H13ClN2O2S2 and a molecular weight of 292.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate
PubChem CID21150798
Molecular FormulaC10H13ClN2O2S2
Molecular Weight292.81 g/mol
Exact Mass292.01
IUPAC Name(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate
SMILESCN(C)SSNC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2O2S2/c1-13(2)17-16-12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyCUHCOGLFBCWKDP-UHFFFAOYSA-N
XLogP3.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
(4-chlorophenyl)methyl 3-methylpentanoate
CID 102077326
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
CID 70611818
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate
CID 40600726
(4-methoxyphenyl)methyl N-[(3-chlorobenzoyl)amino]carbamate
CID 870443
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate (CID 21150798) is (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate is CN(C)SSNC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate?
The InChIKey is CUHCOGLFBCWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S2/c1-13(2)17-16-12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate?
(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate has a molecular weight of 292.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate is sourced from PubChem (CID 21150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).