2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline

C11H16ClNO2S — CID 63856324

IUPAC2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyLSERICPHHVKZCG-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.21
Rot. Bonds6

About 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline

2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline (PubChem CID 63856324) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
PubChem CID63856324
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyLSERICPHHVKZCG-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(methoxymethyl)aniline
CID 43349916
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
CID 63855959
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 123108575
N-(4-amino-2-chlorophenyl)-3-(3-methoxypropylsulfinyl)propanamide
CID 63856685
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933
2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79999533
butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
CID 123302400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline?
The IUPAC name of 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline (CID 63856324) is 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline is COCCCS(=O)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline?
The InChIKey is LSERICPHHVKZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(12)11(13)7-9/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline?
2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline is sourced from PubChem (CID 63856324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).