benzyl N-ethyl-N-(phenyldisulfanyl)carbamate

C16H17NO2S2 — CID 87332404

IUPACbenzyl N-ethyl-N-(phenyldisulfanyl)carbamate
SMILESCCN(SSc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2S2/c1-2-17(21-20-15-11-7-4-8-12-15)16(18)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyDOKASQCAMVMWTH-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.00
Rot. Bonds6

About benzyl N-ethyl-N-(phenyldisulfanyl)carbamate

benzyl N-ethyl-N-(phenyldisulfanyl)carbamate (PubChem CID 87332404) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is benzyl N-ethyl-N-(phenyldisulfanyl)carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-(phenyldisulfanyl)carbamate
PubChem CID87332404
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Namebenzyl N-ethyl-N-(phenyldisulfanyl)carbamate
SMILESCCN(SSc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2S2/c1-2-17(21-20-15-11-7-4-8-12-15)16(18)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyDOKASQCAMVMWTH-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-(phenyldisulfanyl)carbamate?
The IUPAC name of benzyl N-ethyl-N-(phenyldisulfanyl)carbamate (CID 87332404) is benzyl N-ethyl-N-(phenyldisulfanyl)carbamate.
What is the SMILES notation for benzyl N-ethyl-N-(phenyldisulfanyl)carbamate?
The canonical SMILES for benzyl N-ethyl-N-(phenyldisulfanyl)carbamate is CCN(SSc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-ethyl-N-(phenyldisulfanyl)carbamate?
The InChIKey is DOKASQCAMVMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-2-17(21-20-15-11-7-4-8-12-15)16(18)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of benzyl N-ethyl-N-(phenyldisulfanyl)carbamate?
benzyl N-ethyl-N-(phenyldisulfanyl)carbamate has a molecular weight of 319.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-(phenyldisulfanyl)carbamate is sourced from PubChem (CID 87332404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).