3-butan-2-ylsulfinyl-N-methylpropan-1-amine

C8H19NOS — CID 64652102

IUPAC3-butan-2-ylsulfinyl-N-methylpropan-1-amine
SMILESCCC(C)S(=O)CCCNC
InChIInChI=1S/C8H19NOS/c1-4-8(2)11(10)7-5-6-9-3/h8-9H,4-7H2,1-3H3
InChIKeyBBJWOQHJBSLMQK-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.14
Rot. Bonds6

About 3-butan-2-ylsulfinyl-N-methylpropan-1-amine

3-butan-2-ylsulfinyl-N-methylpropan-1-amine (PubChem CID 64652102) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 3-butan-2-ylsulfinyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-butan-2-ylsulfinyl-N-methylpropan-1-amine
PubChem CID64652102
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name3-butan-2-ylsulfinyl-N-methylpropan-1-amine
SMILESCCC(C)S(=O)CCCNC
InChIInChI=1S/C8H19NOS/c1-4-8(2)11(10)7-5-6-9-3/h8-9H,4-7H2,1-3H3
InChIKeyBBJWOQHJBSLMQK-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.14
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-butan-2-ylsulfinyl-N-methylpropan-1-amine?
The IUPAC name of 3-butan-2-ylsulfinyl-N-methylpropan-1-amine (CID 64652102) is 3-butan-2-ylsulfinyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-butan-2-ylsulfinyl-N-methylpropan-1-amine?
The canonical SMILES for 3-butan-2-ylsulfinyl-N-methylpropan-1-amine is CCC(C)S(=O)CCCNC.
What is the InChIKey of 3-butan-2-ylsulfinyl-N-methylpropan-1-amine?
The InChIKey is BBJWOQHJBSLMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-4-8(2)11(10)7-5-6-9-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-butan-2-ylsulfinyl-N-methylpropan-1-amine?
3-butan-2-ylsulfinyl-N-methylpropan-1-amine has a molecular weight of 177.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfinyl-N-methylpropan-1-amine is sourced from PubChem (CID 64652102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).