3-methylsulfanyl-N-prop-2-enylpropan-1-amine

C7H15NS — CID 28609166

IUPAC3-methylsulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCSC
InChIInChI=1S/C7H15NS/c1-3-5-8-6-4-7-9-2/h3,8H,1,4-7H2,2H3
InChIKeyYSMRTDHNROIZGQ-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.52
Rot. Bonds6

About 3-methylsulfanyl-N-prop-2-enylpropan-1-amine

3-methylsulfanyl-N-prop-2-enylpropan-1-amine (PubChem CID 28609166) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-methylsulfanyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-prop-2-enylpropan-1-amine
PubChem CID28609166
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-methylsulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCSC
InChIInChI=1S/C7H15NS/c1-3-5-8-6-4-7-9-2/h3,8H,1,4-7H2,2H3
InChIKeyYSMRTDHNROIZGQ-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-prop-2-enylpropan-1-amine (CID 28609166) is 3-methylsulfanyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-prop-2-enylpropan-1-amine is C=CCNCCCSC.
What is the InChIKey of 3-methylsulfanyl-N-prop-2-enylpropan-1-amine?
The InChIKey is YSMRTDHNROIZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-5-8-6-4-7-9-2/h3,8H,1,4-7H2,2H3.
What are the key properties of 3-methylsulfanyl-N-prop-2-enylpropan-1-amine?
3-methylsulfanyl-N-prop-2-enylpropan-1-amine has a molecular weight of 145.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 28609166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).