3-(2-methylbutylsulfinyl)heptan-4-amine

C12H27NOS — CID 107759994

IUPAC3-(2-methylbutylsulfinyl)heptan-4-amine
SMILESCCCC(N)C(CC)S(=O)CC(C)CC
InChIInChI=1S/C12H27NOS/c1-5-8-11(13)12(7-3)15(14)9-10(4)6-2/h10-12H,5-9,13H2,1-4H3
InChIKeySLRIFLJYBAJOLC-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.69
Rot. Bonds8

About 3-(2-methylbutylsulfinyl)heptan-4-amine

3-(2-methylbutylsulfinyl)heptan-4-amine (PubChem CID 107759994) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 3-(2-methylbutylsulfinyl)heptan-4-amine.

Molecular Properties

Compound Name3-(2-methylbutylsulfinyl)heptan-4-amine
PubChem CID107759994
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name3-(2-methylbutylsulfinyl)heptan-4-amine
SMILESCCCC(N)C(CC)S(=O)CC(C)CC
InChIInChI=1S/C12H27NOS/c1-5-8-11(13)12(7-3)15(14)9-10(4)6-2/h10-12H,5-9,13H2,1-4H3
InChIKeySLRIFLJYBAJOLC-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-methylbutylsulfinyl)heptan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutane-1-sulfinamide
CID 139559461
3-methyl-1-(2-methylbutylsulfinyl)butan-2-amine
CID 107759916
(4R,5R)-octane-4,5-diamine
CID 13138963
3-(2-methylphenyl)sulfinylheptan-4-amine
CID 64656787
6-amino-3-methylnonan-5-one
CID 116554552
2-methyl-3-pentan-3-ylsulfinylpropan-1-amine
CID 81201946
2-propan-2-ylhexane-1,3-diamine
CID 116945703
3-N-ethyl-3-N-(2-methylbutyl)heptane-3,4-diamine
CID 79477732
hexane-3,4-diamine
CID 12656175
(3R,6R)-3,6-dimethylnonane
CID 170848352
3-ethyl-6-methylnonan-4-amine
CID 115845628
3-ethylsulfinyl-N-methylheptan-4-amine
CID 64651090

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfinyl)heptan-4-amine?
The IUPAC name of 3-(2-methylbutylsulfinyl)heptan-4-amine (CID 107759994) is 3-(2-methylbutylsulfinyl)heptan-4-amine.
What is the SMILES notation for 3-(2-methylbutylsulfinyl)heptan-4-amine?
The canonical SMILES for 3-(2-methylbutylsulfinyl)heptan-4-amine is CCCC(N)C(CC)S(=O)CC(C)CC.
What is the InChIKey of 3-(2-methylbutylsulfinyl)heptan-4-amine?
The InChIKey is SLRIFLJYBAJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-8-11(13)12(7-3)15(14)9-10(4)6-2/h10-12H,5-9,13H2,1-4H3.
What are the key properties of 3-(2-methylbutylsulfinyl)heptan-4-amine?
3-(2-methylbutylsulfinyl)heptan-4-amine has a molecular weight of 233.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfinyl)heptan-4-amine is sourced from PubChem (CID 107759994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).