(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol

C9H15NS — CID 143440586

IUPAC(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol
SMILESC=NC(C(=C)C)/C(C)=C(\C)S
InChIInChI=1S/C9H15NS/c1-6(2)9(10-5)7(3)8(4)11/h9,11H,1,5H2,2-4H3/b8-7+
InChIKeyYZGOOHSJOZLXEP-BQYQJAHWSA-N
MW169.29 g/mol
LogP2.86
Rot. Bonds3

About (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol

(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol (PubChem CID 143440586) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol.

Molecular Properties

Compound Name(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol
PubChem CID143440586
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol
SMILESC=NC(C(=C)C)/C(C)=C(\C)S
InChIInChI=1S/C9H15NS/c1-6(2)9(10-5)7(3)8(4)11/h9,11H,1,5H2,2-4H3/b8-7+
InChIKeyYZGOOHSJOZLXEP-BQYQJAHWSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z,3S)-5-methyloct-4-en-3-yl]methanimine
CID 126738438
(3E,5R)-4-methyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
CID 130219321
ethane;(E)-4-(methylideneamino)pent-2-ene-2-thiol
CID 141790194
(3E,5R)-4-ethyl-5-(methylideneamino)hexa-1,3-diene-2-thiol
CID 155013438
(E)-4-(methylideneamino)pent-2-ene-2-thiol
CID 141790195

Frequently Asked Questions

What is the IUPAC name of (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol?
The IUPAC name of (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol (CID 143440586) is (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol.
What is the SMILES notation for (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol?
The canonical SMILES for (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol is C=NC(C(=C)C)/C(C)=C(\C)S.
What is the InChIKey of (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol?
The InChIKey is YZGOOHSJOZLXEP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NS/c1-6(2)9(10-5)7(3)8(4)11/h9,11H,1,5H2,2-4H3/b8-7+.
What are the key properties of (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol?
(2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,5-dimethyl-4-(methylideneamino)hexa-2,5-diene-2-thiol is sourced from PubChem (CID 143440586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).