3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine

C9H17NS — CID 155002060

IUPAC3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
SMILESC=CC(=C)SCC(C)CNC
InChIInChI=1S/C9H17NS/c1-5-9(3)11-7-8(2)6-10-4/h5,8,10H,1,3,6-7H2,2,4H3
InChIKeyZGNOFAXZDBWZMQ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.27
Rot. Bonds6

About 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine

3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine (PubChem CID 155002060) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
PubChem CID155002060
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
SMILESC=CC(=C)SCC(C)CNC
InChIInChI=1S/C9H17NS/c1-5-9(3)11-7-8(2)6-10-4/h5,8,10H,1,3,6-7H2,2,4H3
InChIKeyZGNOFAXZDBWZMQ-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine?
The IUPAC name of 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine (CID 155002060) is 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine?
The canonical SMILES for 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine is C=CC(=C)SCC(C)CNC.
What is the InChIKey of 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine?
The InChIKey is ZGNOFAXZDBWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-9(3)11-7-8(2)6-10-4/h5,8,10H,1,3,6-7H2,2,4H3.
What are the key properties of 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine?
3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 155002060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).