4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one

C16H22ClNOS — CID 112762882

IUPAC4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNOS/c1-13-4-2-10-18(12-13)16(19)5-3-11-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3
InChIKeySQIPWKMNOOHKKD-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.47
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one

4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one (PubChem CID 112762882) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
PubChem CID112762882
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNOS/c1-13-4-2-10-18(12-13)16(19)5-3-11-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3
InChIKeySQIPWKMNOOHKKD-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125042875
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
N-(4-chlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952332
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one (CID 112762882) is 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one is CC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
The InChIKey is SQIPWKMNOOHKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-13-4-2-10-18(12-13)16(19)5-3-11-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one?
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one has a molecular weight of 311.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 112762882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).