4-(3-methylbutylsulfinyl)butan-1-amine

C9H21NOS — CID 107767471

IUPAC4-(3-methylbutylsulfinyl)butan-1-amine
SMILESCC(C)CCS(=O)CCCCN
InChIInChI=1S/C9H21NOS/c1-9(2)5-8-12(11)7-4-3-6-10/h9H,3-8,10H2,1-2H3
InChIKeyMXDCPDBWPLECEO-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.52
Rot. Bonds7

About 4-(3-methylbutylsulfinyl)butan-1-amine

4-(3-methylbutylsulfinyl)butan-1-amine (PubChem CID 107767471) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 4-(3-methylbutylsulfinyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-methylbutylsulfinyl)butan-1-amine
PubChem CID107767471
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name4-(3-methylbutylsulfinyl)butan-1-amine
SMILESCC(C)CCS(=O)CCCCN
InChIInChI=1S/C9H21NOS/c1-9(2)5-8-12(11)7-4-3-6-10/h9H,3-8,10H2,1-2H3
InChIKeyMXDCPDBWPLECEO-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.52
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

36-methylheptatriacontan-1-amine
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18-methylnonadecan-1-amine;hydrochloride
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benzene;5-methylhexan-1-amine
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5-pentylsulfinylpentan-2-amine
CID 107758796
[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid
CID 90872779
3-(3,3-dimethylbutylsulfinyl)propan-1-amine
CID 81187092
2-(2-methylpropylsulfinyl)ethanamine
CID 58684339
13-methyl-1-(3-propoxypropylsulfinyl)tetradecane
CID 126585956
2-(4-methoxybutylsulfinyl)ethanamine
CID 104650978
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CID 142497422

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfinyl)butan-1-amine?
The IUPAC name of 4-(3-methylbutylsulfinyl)butan-1-amine (CID 107767471) is 4-(3-methylbutylsulfinyl)butan-1-amine.
What is the SMILES notation for 4-(3-methylbutylsulfinyl)butan-1-amine?
The canonical SMILES for 4-(3-methylbutylsulfinyl)butan-1-amine is CC(C)CCS(=O)CCCCN.
What is the InChIKey of 4-(3-methylbutylsulfinyl)butan-1-amine?
The InChIKey is MXDCPDBWPLECEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-9(2)5-8-12(11)7-4-3-6-10/h9H,3-8,10H2,1-2H3.
What are the key properties of 4-(3-methylbutylsulfinyl)butan-1-amine?
4-(3-methylbutylsulfinyl)butan-1-amine has a molecular weight of 191.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfinyl)butan-1-amine is sourced from PubChem (CID 107767471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).