3-methylsulfinyl-N-propan-2-ylpropan-1-amine

C7H17NOS — CID 64655620

IUPAC3-methylsulfinyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(C)=O
InChIInChI=1S/C7H17NOS/c1-7(2)8-5-4-6-10(3)9/h7-8H,4-6H2,1-3H3
InChIKeyWDCUUOSGDPYSBT-UHFFFAOYSA-N
MW163.29 g/mol
LogP0.75
Rot. Bonds5

About 3-methylsulfinyl-N-propan-2-ylpropan-1-amine

3-methylsulfinyl-N-propan-2-ylpropan-1-amine (PubChem CID 64655620) has the molecular formula C7H17NOS and a molecular weight of 163.29 g/mol. Its IUPAC name is 3-methylsulfinyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-propan-2-ylpropan-1-amine
PubChem CID64655620
Molecular FormulaC7H17NOS
Molecular Weight163.29 g/mol
Exact Mass163.10
IUPAC Name3-methylsulfinyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(C)=O
InChIInChI=1S/C7H17NOS/c1-7(2)8-5-4-6-10(3)9/h7-8H,4-6H2,1-3H3
InChIKeyWDCUUOSGDPYSBT-UHFFFAOYSA-N
XLogP0.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-propan-2-ylpropan-1-amine (CID 64655620) is 3-methylsulfinyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-propan-2-ylpropan-1-amine is CC(C)NCCCS(C)=O.
What is the InChIKey of 3-methylsulfinyl-N-propan-2-ylpropan-1-amine?
The InChIKey is WDCUUOSGDPYSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NOS/c1-7(2)8-5-4-6-10(3)9/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-methylsulfinyl-N-propan-2-ylpropan-1-amine?
3-methylsulfinyl-N-propan-2-ylpropan-1-amine has a molecular weight of 163.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 64655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).