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

C19H21NOS — CID 961999

IUPAC[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-15-4-10-18(11-5-15)22-14-16-6-8-17(9-7-16)19(21)20-12-2-3-13-20/h4-11H,2-3,12-14H2,1H3
InChIKeyUSCNGMQIMQWYCO-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.52
Rot. Bonds4

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

[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 961999) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID961999
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-15-4-10-18(11-5-15)22-14-16-6-8-17(9-7-16)19(21)20-12-2-3-13-20/h4-11H,2-3,12-14H2,1H3
InChIKeyUSCNGMQIMQWYCO-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 961999) is [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is USCNGMQIMQWYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-15-4-10-18(11-5-15)22-14-16-6-8-17(9-7-16)19(21)20-12-2-3-13-20/h4-11H,2-3,12-14H2,1H3.
What are the key properties of [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 311.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 961999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).