ethyl N-[disulfanyl(phenyl)methyl]carbamate

C10H13NO2S2 — CID 87337069

IUPACethyl N-[disulfanyl(phenyl)methyl]carbamate
SMILESCCOC(=O)NC(SS)c1ccccc1
InChIInChI=1S/C10H13NO2S2/c1-2-13-10(12)11-9(15-14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3,(H,11,12)
InChIKeyANONACADPZJKBB-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.01
Rot. Bonds4

About ethyl N-[disulfanyl(phenyl)methyl]carbamate

ethyl N-[disulfanyl(phenyl)methyl]carbamate (PubChem CID 87337069) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl N-[disulfanyl(phenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[disulfanyl(phenyl)methyl]carbamate
PubChem CID87337069
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Nameethyl N-[disulfanyl(phenyl)methyl]carbamate
SMILESCCOC(=O)NC(SS)c1ccccc1
InChIInChI=1S/C10H13NO2S2/c1-2-13-10(12)11-9(15-14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3,(H,11,12)
InChIKeyANONACADPZJKBB-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Buramate
CID 20787
Ethyl benzylcarbamate
CID 75801
ethyl N-(2-phenylethyl)carbamate
CID 247630
methyl N-benzylcarbamate
CID 232620
tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 145963872
Methyl 4-{[(methoxycarbonyl)amino]methyl}benzylcarbamate
CID 3237350
Tmc-49A
CID 10176847

Frequently Asked Questions

What is the IUPAC name of ethyl N-[disulfanyl(phenyl)methyl]carbamate?
The IUPAC name of ethyl N-[disulfanyl(phenyl)methyl]carbamate (CID 87337069) is ethyl N-[disulfanyl(phenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[disulfanyl(phenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[disulfanyl(phenyl)methyl]carbamate is CCOC(=O)NC(SS)c1ccccc1.
What is the InChIKey of ethyl N-[disulfanyl(phenyl)methyl]carbamate?
The InChIKey is ANONACADPZJKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-2-13-10(12)11-9(15-14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3,(H,11,12).
What are the key properties of ethyl N-[disulfanyl(phenyl)methyl]carbamate?
ethyl N-[disulfanyl(phenyl)methyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[disulfanyl(phenyl)methyl]carbamate is sourced from PubChem (CID 87337069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).