2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine

C7H13NS — CID 11819175

IUPAC2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC(=C)SC
InChIInChI=1S/C7H13NS/c1-4-5-8-6-7(2)9-3/h4,8H,1-2,5-6H2,3H3
InChIKeyYVRORWCBFCIVDI-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.64
Rot. Bonds5

About 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine

2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine (PubChem CID 11819175) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine
PubChem CID11819175
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC(=C)SC
InChIInChI=1S/C7H13NS/c1-4-5-8-6-7(2)9-3/h4,8H,1-2,5-6H2,3H3
InChIKeyYVRORWCBFCIVDI-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.64
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 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine (CID 11819175) is 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine is C=CCNCC(=C)SC.
What is the InChIKey of 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is YVRORWCBFCIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-4-5-8-6-7(2)9-3/h4,8H,1-2,5-6H2,3H3.
What are the key properties of 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine?
2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 143.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 11819175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).