(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine

C9H15NS — CID 88944890

IUPAC(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine
SMILESC=C/C(N)=C(\CC)SC(=C)C
InChIInChI=1S/C9H15NS/c1-5-8(10)9(6-2)11-7(3)4/h5H,1,3,6,10H2,2,4H3/b9-8-
InChIKeyYULMAWFVNBCFNR-HJWRWDBZSA-N
MW169.29 g/mol
LogP3.02
Rot. Bonds4

About (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine

(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine (PubChem CID 88944890) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine.

Molecular Properties

Compound Name(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine
PubChem CID88944890
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine
SMILESC=C/C(N)=C(\CC)SC(=C)C
InChIInChI=1S/C9H15NS/c1-5-8(10)9(6-2)11-7(3)4/h5H,1,3,6,10H2,2,4H3/b9-8-
InChIKeyYULMAWFVNBCFNR-HJWRWDBZSA-N
XLogP3.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.02
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 (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine?
The IUPAC name of (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine (CID 88944890) is (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine.
What is the SMILES notation for (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine?
The canonical SMILES for (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine is C=C/C(N)=C(\CC)SC(=C)C.
What is the InChIKey of (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine?
The InChIKey is YULMAWFVNBCFNR-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-8(10)9(6-2)11-7(3)4/h5H,1,3,6,10H2,2,4H3/b9-8-.
What are the key properties of (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine?
(3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine has a molecular weight of 169.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-prop-1-en-2-ylsulfanylhexa-1,3-dien-3-amine is sourced from PubChem (CID 88944890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).