3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine

C10H19NS — CID 138748672

IUPAC3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
SMILESC=C/C=C\SCCCNC(C)C
InChIInChI=1S/C10H19NS/c1-4-5-8-12-9-6-7-11-10(2)3/h4-5,8,10-11H,1,6-7,9H2,2-3H3/b8-5-
InChIKeyCTKNEKYLFRJBDB-YVMONPNESA-N
MW185.34 g/mol
LogP2.81
Rot. Bonds7

About 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine

3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine (PubChem CID 138748672) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
PubChem CID138748672
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
SMILESC=C/C=C\SCCCNC(C)C
InChIInChI=1S/C10H19NS/c1-4-5-8-12-9-6-7-11-10(2)3/h4-5,8,10-11H,1,6-7,9H2,2-3H3/b8-5-
InChIKeyCTKNEKYLFRJBDB-YVMONPNESA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine (CID 138748672) is 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine is C=C/C=C\SCCCNC(C)C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine?
The InChIKey is CTKNEKYLFRJBDB-YVMONPNESA-N. The full InChI is InChI=1S/C10H19NS/c1-4-5-8-12-9-6-7-11-10(2)3/h4-5,8,10-11H,1,6-7,9H2,2-3H3/b8-5-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine?
3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 138748672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).