3-(3,3-dimethylbutylsulfinyl)propan-1-amine

C9H21NOS — CID 81187092

IUPAC3-(3,3-dimethylbutylsulfinyl)propan-1-amine
SMILESCC(C)(C)CCS(=O)CCCN
InChIInChI=1S/C9H21NOS/c1-9(2,3)5-8-12(11)7-4-6-10/h4-8,10H2,1-3H3
InChIKeyWBRAGUMFWXGBCD-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.52
Rot. Bonds5

About 3-(3,3-dimethylbutylsulfinyl)propan-1-amine

3-(3,3-dimethylbutylsulfinyl)propan-1-amine (PubChem CID 81187092) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfinyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfinyl)propan-1-amine
PubChem CID81187092
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name3-(3,3-dimethylbutylsulfinyl)propan-1-amine
SMILESCC(C)(C)CCS(=O)CCCN
InChIInChI=1S/C9H21NOS/c1-9(2,3)5-8-12(11)7-4-6-10/h4-8,10H2,1-3H3
InChIKeyWBRAGUMFWXGBCD-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylsulfinyl)propan-1-amine?
The IUPAC name of 3-(3,3-dimethylbutylsulfinyl)propan-1-amine (CID 81187092) is 3-(3,3-dimethylbutylsulfinyl)propan-1-amine.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfinyl)propan-1-amine?
The canonical SMILES for 3-(3,3-dimethylbutylsulfinyl)propan-1-amine is CC(C)(C)CCS(=O)CCCN.
What is the InChIKey of 3-(3,3-dimethylbutylsulfinyl)propan-1-amine?
The InChIKey is WBRAGUMFWXGBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-9(2,3)5-8-12(11)7-4-6-10/h4-8,10H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutylsulfinyl)propan-1-amine?
3-(3,3-dimethylbutylsulfinyl)propan-1-amine has a molecular weight of 191.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfinyl)propan-1-amine is sourced from PubChem (CID 81187092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).