[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C18H18ClNOS — CID 875414

IUPAC[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C18H18ClNOS/c19-16-7-9-17(10-8-16)22-13-14-3-5-15(6-4-14)18(21)20-11-1-2-12-20/h3-10H,1-2,11-13H2
InChIKeyGUFOXFGOAZJHND-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.87
Rot. Bonds4

About [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 875414) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID875414
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C18H18ClNOS/c19-16-7-9-17(10-8-16)22-13-14-3-5-15(6-4-14)18(21)20-11-1-2-12-20/h3-10H,1-2,11-13H2
InChIKeyGUFOXFGOAZJHND-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 875414) is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GUFOXFGOAZJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c19-16-7-9-17(10-8-16)22-13-14-3-5-15(6-4-14)18(21)20-11-1-2-12-20/h3-10H,1-2,11-13H2.
What are the key properties of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 331.87 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 875414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).