ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate

C9H9ClINO2S2 — CID 21150725

IUPACethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(SSI)c(Cl)c1
InChIInChI=1S/C9H9ClINO2S2/c1-2-14-9(13)12-6-3-4-8(15-16-11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyJXZSCHCZVAFHMH-UHFFFAOYSA-N
MW389.67 g/mol
LogP5.00
Rot. Bonds4

About ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate

ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate (PubChem CID 21150725) has the molecular formula C9H9ClINO2S2 and a molecular weight of 389.67 g/mol. Its IUPAC name is ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate
PubChem CID21150725
Molecular FormulaC9H9ClINO2S2
Molecular Weight389.67 g/mol
Exact Mass388.88
IUPAC Nameethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(SSI)c(Cl)c1
InChIInChI=1S/C9H9ClINO2S2/c1-2-14-9(13)12-6-3-4-8(15-16-11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKeyJXZSCHCZVAFHMH-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
ethyl N-[4-bromo-3-(chlorodisulfanyl)phenyl]carbamate
CID 21150661
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987218
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
methyl N-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]carbamate
CID 71421286
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate (CID 21150725) is ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate is CCOC(=O)Nc1ccc(SSI)c(Cl)c1.
What is the InChIKey of ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate?
The InChIKey is JXZSCHCZVAFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO2S2/c1-2-14-9(13)12-6-3-4-8(15-16-11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate?
ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate has a molecular weight of 389.67 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-chloro-4-(iododisulfanyl)phenyl]carbamate is sourced from PubChem (CID 21150725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).