2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid

C14H17Cl2NO3S — CID 87685862

IUPAC2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid
SMILESO=CCCSCCN(CCc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,8H,2,5-7,9-10H2,(H,19,20)
InChIKeyZXVQKDAXXFVAJR-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.84
Rot. Bonds9

About 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid

2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid (PubChem CID 87685862) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid
PubChem CID87685862
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid
SMILESO=CCCSCCN(CCc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,8H,2,5-7,9-10H2,(H,19,20)
InChIKeyZXVQKDAXXFVAJR-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid?
The IUPAC name of 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid (CID 87685862) is 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid.
What is the SMILES notation for 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid?
The canonical SMILES for 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid is O=CCCSCCN(CCc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid?
The InChIKey is ZXVQKDAXXFVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c15-12-4-1-3-11(13(12)16)5-6-17(14(19)20)7-10-21-9-2-8-18/h1,3-4,8H,2,5-7,9-10H2,(H,19,20).
What are the key properties of 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid?
2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid has a molecular weight of 350.27 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid is sourced from PubChem (CID 87685862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).