(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H16ClNO2S — CID 107034172

IUPAC(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1
InChIInChI=1S/C13H16ClNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-6-10(18)2-3-12(11)14/h2-3,6,8-9,16,18H,4-5,7H2,1H3
InChIKeyLASRQUSAGVXVBW-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.47
Rot. Bonds2

About (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 107034172) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID107034172
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1
InChIInChI=1S/C13H16ClNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-6-10(18)2-3-12(11)14/h2-3,6,8-9,16,18H,4-5,7H2,1H3
InChIKeyLASRQUSAGVXVBW-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(4-chloro-6-methyl-3-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624918
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627419
(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107029368
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023450
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 107034172) is (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LASRQUSAGVXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-6-10(18)2-3-12(11)14/h2-3,6,8-9,16,18H,4-5,7H2,1H3.
What are the key properties of (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 285.80 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107034172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).