3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine

C13H21NOS — CID 81333511

IUPAC3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
SMILESCCC(CCN)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-3-13(7-8-14)16(15)10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,14H2,1-2H3
InChIKeyHSRLIJRJBUDFLP-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.37
Rot. Bonds6

About 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine

3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine (PubChem CID 81333511) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
PubChem CID81333511
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
SMILESCCC(CCN)S(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H21NOS/c1-3-13(7-8-14)16(15)10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,14H2,1-2H3
InChIKeyHSRLIJRJBUDFLP-UHFFFAOYSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658206
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
N-methyl-3-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659965
3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-(3-methylphenyl)pentan-1-amine
CID 82074944

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine?
The IUPAC name of 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine (CID 81333511) is 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine is CCC(CCN)S(=O)Cc1cccc(C)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine?
The InChIKey is HSRLIJRJBUDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-13(7-8-14)16(15)10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,14H2,1-2H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine?
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine is sourced from PubChem (CID 81333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).