N-(3-methylsulfinylbutyl)heptan-4-amine

C12H27NOS — CID 115894411

IUPACN-(3-methylsulfinylbutyl)heptan-4-amine
SMILESCCCC(CCC)NCCC(C)S(C)=O
InChIInChI=1S/C12H27NOS/c1-5-7-12(8-6-2)13-10-9-11(3)15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyLDSGFKGXTPDJGQ-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.70
Rot. Bonds9

About N-(3-methylsulfinylbutyl)heptan-4-amine

N-(3-methylsulfinylbutyl)heptan-4-amine (PubChem CID 115894411) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)heptan-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)heptan-4-amine
PubChem CID115894411
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC NameN-(3-methylsulfinylbutyl)heptan-4-amine
SMILESCCCC(CCC)NCCC(C)S(C)=O
InChIInChI=1S/C12H27NOS/c1-5-7-12(8-6-2)13-10-9-11(3)15(4)14/h11-13H,5-10H2,1-4H3
InChIKeyLDSGFKGXTPDJGQ-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894477
2-methyl-N-(3-methylsulfinylbutyl)pentan-3-amine
CID 115894594
1-(3-methylsulfinylbutyl)-3-propylthiourea
CID 116510232
1-propan-2-ylsulfinyl-N-propylpentan-2-amine
CID 64655390
1-butyl-3-(3-methylsulfinylbutyl)thiourea
CID 116510234
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
N-[1-(1-methylimidazol-2-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115901512
3-methylsulfinyl-N-(1-thiophen-2-ylpropyl)butan-1-amine
CID 115894417
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
1-tert-butylsulfinyl-N-propylpentan-2-amine
CID 64652349
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)heptan-4-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)heptan-4-amine (CID 115894411) is N-(3-methylsulfinylbutyl)heptan-4-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)heptan-4-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)heptan-4-amine is CCCC(CCC)NCCC(C)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)heptan-4-amine?
The InChIKey is LDSGFKGXTPDJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-7-12(8-6-2)13-10-9-11(3)15(4)14/h11-13H,5-10H2,1-4H3.
What are the key properties of N-(3-methylsulfinylbutyl)heptan-4-amine?
N-(3-methylsulfinylbutyl)heptan-4-amine has a molecular weight of 233.42 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)heptan-4-amine is sourced from PubChem (CID 115894411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).