(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine

C7H13NS — CID 130187747

IUPAC(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine
SMILESC/C=C/C=C(/CN)SC
InChIInChI=1S/C7H13NS/c1-3-4-5-7(6-8)9-2/h3-5H,6,8H2,1-2H3/b4-3+,7-5-
InChIKeyZHWUSDQEGQYEEE-BZDQXIRASA-N
MW143.25 g/mol
LogP1.77
Rot. Bonds3

About (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine

(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine (PubChem CID 130187747) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine
PubChem CID130187747
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine
SMILESC/C=C/C=C(/CN)SC
InChIInChI=1S/C7H13NS/c1-3-4-5-7(6-8)9-2/h3-5H,6,8H2,1-2H3/b4-3+,7-5-
InChIKeyZHWUSDQEGQYEEE-BZDQXIRASA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.77
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 (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine (CID 130187747) is (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine is C/C=C/C=C(/CN)SC.
What is the InChIKey of (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine?
The InChIKey is ZHWUSDQEGQYEEE-BZDQXIRASA-N. The full InChI is InChI=1S/C7H13NS/c1-3-4-5-7(6-8)9-2/h3-5H,6,8H2,1-2H3/b4-3+,7-5-.
What are the key properties of (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine?
(2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine has a molecular weight of 143.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-methylsulfanylhexa-2,4-dien-1-amine is sourced from PubChem (CID 130187747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).