ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate

C9H9BrClNO2S2 — CID 21150661

IUPACethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Br)c(SSCl)c1
InChIInChI=1S/C9H9BrClNO2S2/c1-2-14-9(13)12-6-3-4-7(10)8(5-6)15-16-11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyCTHAWRWUYPPEBG-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.91
Rot. Bonds4

About ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate

ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate (PubChem CID 21150661) has the molecular formula C9H9BrClNO2S2 and a molecular weight of 342.67 g/mol. Its IUPAC name is ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate
PubChem CID21150661
Molecular FormulaC9H9BrClNO2S2
Molecular Weight342.67 g/mol
Exact Mass340.89
IUPAC Nameethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Br)c(SSCl)c1
InChIInChI=1S/C9H9BrClNO2S2/c1-2-14-9(13)12-6-3-4-7(10)8(5-6)15-16-11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyCTHAWRWUYPPEBG-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate
CID 21150725
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-(6-hydroxynaphthalen-2-yl)carbamate
CID 68802648
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
ethyl N-[4-(3-methylbutan-2-ylamino)phenyl]carbamate
CID 43703972
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate (CID 21150661) is ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate is CCOC(=O)Nc1ccc(Br)c(SSCl)c1.
What is the InChIKey of ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate?
The InChIKey is CTHAWRWUYPPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2S2/c1-2-14-9(13)12-6-3-4-7(10)8(5-6)15-16-11/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate?
ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate has a molecular weight of 342.67 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate is sourced from PubChem (CID 21150661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).