N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine

C12H27NOS — CID 107758766

IUPACN,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
SMILESCCCCCS(=O)CC(NC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-7-8-9-15(14)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3
InChIKeyJYQXWYKGQCKGOM-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.56
Rot. Bonds7

About N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine

N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine (PubChem CID 107758766) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
PubChem CID107758766
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC NameN,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
SMILESCCCCCS(=O)CC(NC)C(C)(C)C
InChIInChI=1S/C12H27NOS/c1-6-7-8-9-15(14)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3
InChIKeyJYQXWYKGQCKGOM-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
CID 107758876
1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64657180
N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine
CID 107758506
1-heptadecylsulfinylheptadecane
CID 54059826
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
N-methyl-2-pentylsulfinylethanamine
CID 107758823
1-butylsulfinyl-3-methoxy-N-methylpropan-2-amine
CID 107508809
2-butylsulfinyl-1-cyclopropyl-N-methylethanamine
CID 64653724
3-dodecylsulfinylpropane-1,2-diol
CID 154087122
1-ethylsulfinylhexane
CID 18965294
1-ethylsulfinyloctane
CID 54141160

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine (CID 107758766) is N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine is CCCCCS(=O)CC(NC)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine?
The InChIKey is JYQXWYKGQCKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-6-7-8-9-15(14)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3.
What are the key properties of N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine?
N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine is sourced from PubChem (CID 107758766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).