2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine

C8H13NS — CID 91267962

IUPAC2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine
SMILESC=CC=CC(=C)C(N)SC
InChIInChI=1S/C8H13NS/c1-4-5-6-7(2)8(9)10-3/h4-6,8H,1-2,9H2,3H3
InChIKeyYZSAPSLUBBYRGX-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.93
Rot. Bonds4

About 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine

2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine (PubChem CID 91267962) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine.

Molecular Properties

Compound Name2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine
PubChem CID91267962
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine
SMILESC=CC=CC(=C)C(N)SC
InChIInChI=1S/C8H13NS/c1-4-5-6-7(2)8(9)10-3/h4-6,8H,1-2,9H2,3H3
InChIKeyYZSAPSLUBBYRGX-UHFFFAOYSA-N
XLogP1.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine?
The IUPAC name of 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine (CID 91267962) is 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine.
What is the SMILES notation for 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine?
The canonical SMILES for 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine is C=CC=CC(=C)C(N)SC.
What is the InChIKey of 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine?
The InChIKey is YZSAPSLUBBYRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-5-6-7(2)8(9)10-3/h4-6,8H,1-2,9H2,3H3.
What are the key properties of 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine?
2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine has a molecular weight of 155.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-methylsulfanylhexa-3,5-dien-1-amine is sourced from PubChem (CID 91267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).