4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline

C11H15ClN2S — CID 102820415

IUPAC4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SC[C@@H]2CCCN2)c1
InChIInChI=1S/C11H15ClN2S/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2/t9-/m0/s1
InChIKeyKDHRPXCTBQJECC-VIFPVBQESA-N
MW242.77 g/mol
LogP2.77
Rot. Bonds3

About 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline

4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline (PubChem CID 102820415) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
PubChem CID102820415
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SC[C@@H]2CCCN2)c1
InChIInChI=1S/C11H15ClN2S/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2/t9-/m0/s1
InChIKeyKDHRPXCTBQJECC-VIFPVBQESA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820443
(2R)-2-[(2,4-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 102820293
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
2-[(2-chlorophenyl)sulfanylmethyl]azetidine
CID 115070920
(2R)-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyrrolidine
CID 107781606
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
4-chloro-6-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyrimidine
CID 97164036
4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
CID 79133282
1-(3,4-dichlorophenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106602368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline (CID 102820415) is 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline is Nc1ccc(Cl)c(SC[C@@H]2CCCN2)c1.
What is the InChIKey of 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The InChIKey is KDHRPXCTBQJECC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-10-4-3-8(13)6-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2/t9-/m0/s1.
What are the key properties of 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline?
4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline has a molecular weight of 242.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 102820415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).