(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate

C9H19NOS — CID 142100916

IUPAC(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate
SMILESC=C/C(C)=C(\C=C)CCN.O.S
InChIInChI=1S/C9H15N.H2O.H2S/c1-4-8(3)9(5-2)6-7-10;;/h4-5H,1-2,6-7,10H2,3H3;2*1H2/b9-8+;;
InChIKeyLEXRNPCYSPPZEY-YEUQMBKVSA-N
MW189.32 g/mol
LogP1.31
Rot. Bonds4

About (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate

(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate (PubChem CID 142100916) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate.

Molecular Properties

Compound Name(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate
PubChem CID142100916
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate
SMILESC=C/C(C)=C(\C=C)CCN.O.S
InChIInChI=1S/C9H15N.H2O.H2S/c1-4-8(3)9(5-2)6-7-10;;/h4-5H,1-2,6-7,10H2,3H3;2*1H2/b9-8+;;
InChIKeyLEXRNPCYSPPZEY-YEUQMBKVSA-N
XLogP1.31
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,3Z)-3-(2-fluoroethylidene)hept-4-en-1-amine
CID 89295784
(4Z)-6-fluoro-7-methyl-3-methylideneocta-4,6-dien-1-amine
CID 143571903
(Z,3E)-3-(1-fluoroethylidene)hept-4-en-1-amine
CID 143653048
(Z,3E)-2-fluoro-3-prop-2-enylidenehept-4-en-1-amine
CID 144740319
(4E)-4-fluoro-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 143173535
(E)-3-methylidenehex-4-en-1-amine
CID 20320946
4-Methylocta-2,4-dien-1-amine
CID 53769574
3-Methylidenehex-4-en-1-amine
CID 54015021
4-Ethylhepta-2,4-dien-1-amine
CID 54377541
(2Z,4E)-4-methylocta-2,4-dien-1-amine
CID 55285493
(2E,4E)-4-ethylhepta-2,4-dien-1-amine
CID 55285711
(3E,5Z)-3-methylhepta-3,5-dien-1-amine
CID 60085796

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate?
The IUPAC name of (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate (CID 142100916) is (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate.
What is the SMILES notation for (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate?
The canonical SMILES for (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate is C=C/C(C)=C(\C=C)CCN.O.S.
What is the InChIKey of (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate?
The InChIKey is LEXRNPCYSPPZEY-YEUQMBKVSA-N. The full InChI is InChI=1S/C9H15N.H2O.H2S/c1-4-8(3)9(5-2)6-7-10;;/h4-5H,1-2,6-7,10H2,3H3;2*1H2/b9-8+;;.
What are the key properties of (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate?
(3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate has a molecular weight of 189.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-4-methylhexa-3,5-dien-1-amine;sulfane;hydrate is sourced from PubChem (CID 142100916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).