2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide

C17H23NOS — CID 154221294

IUPAC2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide
SMILESCC(C)(C)NC(=O)C1=C(SCc2ccccc2)CCC1
InChIInChI=1S/C17H23NOS/c1-17(2,3)18-16(19)14-10-7-11-15(14)20-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
InChIKeyJWCXSVWPJVGRPA-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.27
Rot. Bonds4

About 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide

2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide (PubChem CID 154221294) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide
PubChem CID154221294
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide
SMILESCC(C)(C)NC(=O)C1=C(SCc2ccccc2)CCC1
InChIInChI=1S/C17H23NOS/c1-17(2,3)18-16(19)14-10-7-11-15(14)20-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
InChIKeyJWCXSVWPJVGRPA-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide (CID 154221294) is 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide is CC(C)(C)NC(=O)C1=C(SCc2ccccc2)CCC1.
What is the InChIKey of 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide?
The InChIKey is JWCXSVWPJVGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-17(2,3)18-16(19)14-10-7-11-15(14)20-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19).
What are the key properties of 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide?
2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide has a molecular weight of 289.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-tert-butylcyclopentene-1-carboxamide is sourced from PubChem (CID 154221294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).