2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline

C10H12ClNOS — CID 79327385

IUPAC2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
SMILESNc1cc(CSC2COC2)ccc1Cl
InChIInChI=1S/C10H12ClNOS/c11-9-2-1-7(3-10(9)12)6-14-8-4-13-5-8/h1-3,8H,4-6,12H2
InChIKeyYBTYNSWVXKDTMU-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.55
Rot. Bonds3

About 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline

2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline (PubChem CID 79327385) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
PubChem CID79327385
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
SMILESNc1cc(CSC2COC2)ccc1Cl
InChIInChI=1S/C10H12ClNOS/c11-9-2-1-7(3-10(9)12)6-14-8-4-13-5-8/h1-3,8H,4-6,12H2
InChIKeyYBTYNSWVXKDTMU-UHFFFAOYSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(methylsulfanylmethyl)aniline
CID 54594216
2-chloro-5-(cyclopentylmethylsulfanylmethyl)aniline
CID 63119411
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
CID 115558381
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline
CID 79326386
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016
2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519160
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
CID 62996962
2-chloro-5-(cyclopropylmethoxymethyl)aniline
CID 43349982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline (CID 79327385) is 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline is Nc1cc(CSC2COC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline?
The InChIKey is YBTYNSWVXKDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c11-9-2-1-7(3-10(9)12)6-14-8-4-13-5-8/h1-3,8H,4-6,12H2.
What are the key properties of 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline?
2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline has a molecular weight of 229.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline is sourced from PubChem (CID 79327385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).