(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine

C11H17NS — CID 167285759

IUPAC(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine
SMILESC=CC(=C)S/C(C)=C/C=C\N(C)C
InChIInChI=1S/C11H17NS/c1-6-10(2)13-11(3)8-7-9-12(4)5/h6-9H,1-2H2,3-5H3/b9-7-,11-8+
InChIKeyCCGFGECEWFORCD-BYSFRFKNSA-N
MW195.33 g/mol
LogP3.40
Rot. Bonds5

About (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine

(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine (PubChem CID 167285759) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine
PubChem CID167285759
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine
SMILESC=CC(=C)S/C(C)=C/C=C\N(C)C
InChIInChI=1S/C11H17NS/c1-6-10(2)13-11(3)8-7-9-12(4)5/h6-9H,1-2H2,3-5H3/b9-7-,11-8+
InChIKeyCCGFGECEWFORCD-BYSFRFKNSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
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 (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine (CID 167285759) is (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine is C=CC(=C)S/C(C)=C/C=C\N(C)C.
What is the InChIKey of (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine?
The InChIKey is CCGFGECEWFORCD-BYSFRFKNSA-N. The full InChI is InChI=1S/C11H17NS/c1-6-10(2)13-11(3)8-7-9-12(4)5/h6-9H,1-2H2,3-5H3/b9-7-,11-8+.
What are the key properties of (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine?
(1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine has a molecular weight of 195.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-buta-1,3-dien-2-ylsulfanyl-N,N-dimethylpenta-1,3-dien-1-amine is sourced from PubChem (CID 167285759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).