3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine

C17H18ClNS — CID 143667215

IUPAC3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine
SMILESCc1cc(Sc2cccc(Cl)c2)ccc1C1CCNC1
InChIInChI=1S/C17H18ClNS/c1-12-9-16(20-15-4-2-3-14(18)10-15)5-6-17(12)13-7-8-19-11-13/h2-6,9-10,13,19H,7-8,11H2,1H3
InChIKeyLWYLUKFDHFXIPI-UHFFFAOYSA-N
MW303.86 g/mol
LogP4.88
Rot. Bonds3

About 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine

3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine (PubChem CID 143667215) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine
PubChem CID143667215
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC Name3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine
SMILESCc1cc(Sc2cccc(Cl)c2)ccc1C1CCNC1
InChIInChI=1S/C17H18ClNS/c1-12-9-16(20-15-4-2-3-14(18)10-15)5-6-17(12)13-7-8-19-11-13/h2-6,9-10,13,19H,7-8,11H2,1H3
InChIKeyLWYLUKFDHFXIPI-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methyl-4-methylsulfanylphenyl)piperidine
CID 117317191
3-(4-chloro-2,5-dimethylphenyl)pyrrolidine
CID 84781090
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
3-(4-chloro-2-fluorophenyl)pyrrolidine;hydrochloride
CID 169498278
3-(2-chloro-6-methylphenyl)pyrrolidine
CID 117103928
4-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]piperidine
CID 11232484
4-chloro-2-methyl-6-pyrrolidin-3-ylphenol
CID 117302392
3-(2,4-dimethylphenyl)piperidine
CID 10535662
3-(4-methylnaphthalen-1-yl)pyrrolidine
CID 70971659
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
4-(4-chloro-2-methylphenyl)-3-methylpiperidine
CID 69230633
5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 129462471

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine?
The IUPAC name of 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine (CID 143667215) is 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine?
The canonical SMILES for 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine is Cc1cc(Sc2cccc(Cl)c2)ccc1C1CCNC1.
What is the InChIKey of 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine?
The InChIKey is LWYLUKFDHFXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/c1-12-9-16(20-15-4-2-3-14(18)10-15)5-6-17(12)13-7-8-19-11-13/h2-6,9-10,13,19H,7-8,11H2,1H3.
What are the key properties of 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine?
3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine has a molecular weight of 303.86 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)sulfanyl-2-methylphenyl]pyrrolidine is sourced from PubChem (CID 143667215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).