1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate

C18H20ClNO2S — CID 11078608

IUPAC1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate
SMILESCCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C18H20ClNO2S/c1-2-16(13-23-17-10-6-9-15(19)11-17)22-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)
InChIKeyQVFURRGCPYQAHP-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.14
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate

1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate (PubChem CID 11078608) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate
PubChem CID11078608
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate
SMILESCCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C18H20ClNO2S/c1-2-16(13-23-17-10-6-9-15(19)11-17)22-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)
InChIKeyQVFURRGCPYQAHP-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate?
The IUPAC name of 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate (CID 11078608) is 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate?
The canonical SMILES for 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate is CCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate?
The InChIKey is QVFURRGCPYQAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-2-16(13-23-17-10-6-9-15(19)11-17)22-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21).
What are the key properties of 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate?
1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate has a molecular weight of 349.88 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate is sourced from PubChem (CID 11078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).