(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine

C11H19NS — CID 88886506

IUPAC(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine
SMILESC=C(C)SC(C)/C(N)=C\C=C(C)C
InChIInChI=1S/C11H19NS/c1-8(2)6-7-11(12)10(5)13-9(3)4/h6-7,10H,3,12H2,1-2,4-5H3/b11-7+
InChIKeyHAJNKVVHHLAVNW-YRNVUSSQSA-N
MW197.35 g/mol
LogP3.45
Rot. Bonds4

About (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine

(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine (PubChem CID 88886506) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine
PubChem CID88886506
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine
SMILESC=C(C)SC(C)/C(N)=C\C=C(C)C
InChIInChI=1S/C11H19NS/c1-8(2)6-7-11(12)10(5)13-9(3)4/h6-7,10H,3,12H2,1-2,4-5H3/b11-7+
InChIKeyHAJNKVVHHLAVNW-YRNVUSSQSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.45
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 (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine?
The IUPAC name of (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine (CID 88886506) is (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine.
What is the SMILES notation for (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine?
The canonical SMILES for (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine is C=C(C)SC(C)/C(N)=C\C=C(C)C.
What is the InChIKey of (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine?
The InChIKey is HAJNKVVHHLAVNW-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H19NS/c1-8(2)6-7-11(12)10(5)13-9(3)4/h6-7,10H,3,12H2,1-2,4-5H3/b11-7+.
What are the key properties of (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine?
(3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine has a molecular weight of 197.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-2-prop-1-en-2-ylsulfanylhepta-3,5-dien-3-amine is sourced from PubChem (CID 88886506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).