[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol

C13H17Cl2NOS — CID 78993195

IUPAC[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NOS/c14-10-3-4-12(15)13(8-10)18-7-6-16-5-1-2-11(16)9-17/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1
InChIKeyWQFFYDBNOJUTER-NSHDSACASA-N
MW306.26 g/mol
LogP3.54
Rot. Bonds5

About [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol (PubChem CID 78993195) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
PubChem CID78993195
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NOS/c14-10-3-4-12(15)13(8-10)18-7-6-16-5-1-2-11(16)9-17/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1
InChIKeyWQFFYDBNOJUTER-NSHDSACASA-N
XLogP3.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidin-2-yl]methanamine
CID 103441685
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 78921125
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
[(2R)-1-[2-(4-chlorophenyl)sulfonylethyl]pyrrolidin-2-yl]methanol
CID 62046870
[1-(2-ethylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 115645119
[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-yl]methanol
CID 62015724
[(2S)-1-(2-methylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 103857733
[1-(2-methylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 115613879
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
CID 79085341

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol (CID 78993195) is [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCSc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol?
The InChIKey is WQFFYDBNOJUTER-NSHDSACASA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c14-10-3-4-12(15)13(8-10)18-7-6-16-5-1-2-11(16)9-17/h3-4,8,11,17H,1-2,5-7,9H2/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol has a molecular weight of 306.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 78993195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).