2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol

C11H14ClNOS — CID 175604940

IUPAC2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol
SMILESCO[C@H]1CCN(c2cccc(S)c2Cl)C1
InChIInChI=1S/C11H14ClNOS/c1-14-8-5-6-13(7-8)9-3-2-4-10(15)11(9)12/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyAHGNZEGHEFZPBK-QMMMGPOBSA-N
MW243.76 g/mol
LogP2.85
Rot. Bonds2

About 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol

2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol (PubChem CID 175604940) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol.

Molecular Properties

Compound Name2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol
PubChem CID175604940
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol
SMILESCO[C@H]1CCN(c2cccc(S)c2Cl)C1
InChIInChI=1S/C11H14ClNOS/c1-14-8-5-6-13(7-8)9-3-2-4-10(15)11(9)12/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1
InChIKeyAHGNZEGHEFZPBK-QMMMGPOBSA-N
XLogP2.85
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-bromo-2-chlorophenyl)-3-methoxypyrrolidine
CID 171782730
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088
1-(3-bromo-2-chlorophenyl)-4-methoxypiperidine
CID 122655353
N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 103535818
[2-(3-methoxypyrrolidin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 103530704
2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103540183
2-amino-3-(3-methoxypyrrolidin-1-yl)benzamide
CID 103537154
1-[2-chloro-6-(4-methoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 43373136
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
CID 107085598
3-methoxy-1-(3-propan-2-ylphenyl)pyrrolidine
CID 167341236
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol?
The IUPAC name of 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol (CID 175604940) is 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol.
What is the SMILES notation for 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol?
The canonical SMILES for 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol is CO[C@H]1CCN(c2cccc(S)c2Cl)C1.
What is the InChIKey of 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol?
The InChIKey is AHGNZEGHEFZPBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-14-8-5-6-13(7-8)9-3-2-4-10(15)11(9)12/h2-4,8,15H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol?
2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol has a molecular weight of 243.76 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3S)-3-methoxypyrrolidin-1-yl]benzenethiol is sourced from PubChem (CID 175604940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).