[3-(butylsulfinylmethyl)phenyl]methanamine

C12H19NOS — CID 81328267

IUPAC[3-(butylsulfinylmethyl)phenyl]methanamine
SMILESCCCCS(=O)Cc1cccc(CN)c1
InChIInChI=1S/C12H19NOS/c1-2-3-7-15(14)10-12-6-4-5-11(8-12)9-13/h4-6,8H,2-3,7,9-10,13H2,1H3
InChIKeyOLXQIMQGCCRRPR-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.19
Rot. Bonds6

About [3-(butylsulfinylmethyl)phenyl]methanamine

[3-(butylsulfinylmethyl)phenyl]methanamine (PubChem CID 81328267) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is [3-(butylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(butylsulfinylmethyl)phenyl]methanamine
PubChem CID81328267
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name[3-(butylsulfinylmethyl)phenyl]methanamine
SMILESCCCCS(=O)Cc1cccc(CN)c1
InChIInChI=1S/C12H19NOS/c1-2-3-7-15(14)10-12-6-4-5-11(8-12)9-13/h4-6,8H,2-3,7,9-10,13H2,1H3
InChIKeyOLXQIMQGCCRRPR-UHFFFAOYSA-N
XLogP2.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(butylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [3-(butylsulfinylmethyl)phenyl]methanamine (CID 81328267) is [3-(butylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-(butylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [3-(butylsulfinylmethyl)phenyl]methanamine is CCCCS(=O)Cc1cccc(CN)c1.
What is the InChIKey of [3-(butylsulfinylmethyl)phenyl]methanamine?
The InChIKey is OLXQIMQGCCRRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-3-7-15(14)10-12-6-4-5-11(8-12)9-13/h4-6,8H,2-3,7,9-10,13H2,1H3.
What are the key properties of [3-(butylsulfinylmethyl)phenyl]methanamine?
[3-(butylsulfinylmethyl)phenyl]methanamine has a molecular weight of 225.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 81328267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).