hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate

C15H22S2 — CID 130427963

IUPAChexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate
SMILESC=C/C=C\C(=C/C=C)C(=S)SCCCCCC
InChIInChI=1S/C15H22S2/c1-4-7-9-10-13-17-15(16)14(11-6-3)12-8-5-2/h5-6,8,11-12H,2-4,7,9-10,13H2,1H3/b12-8-,14-11+
InChIKeyJFMGMKLCYRHCLH-AQHZDVTOSA-N
MW266.48 g/mol
LogP5.48
Rot. Bonds9

About hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate

hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate (PubChem CID 130427963) has the molecular formula C15H22S2 and a molecular weight of 266.48 g/mol. Its IUPAC name is hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate.

Molecular Properties

Compound Namehexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate
PubChem CID130427963
Molecular FormulaC15H22S2
Molecular Weight266.48 g/mol
Exact Mass266.12
IUPAC Namehexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate
SMILESC=C/C=C\C(=C/C=C)C(=S)SCCCCCC
InChIInChI=1S/C15H22S2/c1-4-7-9-10-13-17-15(16)14(11-6-3)12-8-5-2/h5-6,8,11-12H,2-4,7,9-10,13H2,1H3/b12-8-,14-11+
InChIKeyJFMGMKLCYRHCLH-AQHZDVTOSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate 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

octadecyl prop-2-enedithioate
CID 15178433
heptyl carbamodithioate
CID 3738854
S-hexyl prop-2-enethioate
CID 57039086
(3E,5E,6Z)-4-ethyl-5-ethylidenenona-1,3,6,8-tetraene
CID 143006429
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
pentyl ethanedithioate
CID 157162445
docosyl 2-hydroxyethanedithioate
CID 174514377
octyl nonanedithioate
CID 3826272
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
S-hexyl but-3-enethioate
CID 10035351
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569
S-octyl undec-10-enethioate
CID 101446304

Frequently Asked Questions

What is the IUPAC name of hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate?
The IUPAC name of hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate (CID 130427963) is hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate.
What is the SMILES notation for hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate?
The canonical SMILES for hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate is C=C/C=C\C(=C/C=C)C(=S)SCCCCCC.
What is the InChIKey of hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate?
The InChIKey is JFMGMKLCYRHCLH-AQHZDVTOSA-N. The full InChI is InChI=1S/C15H22S2/c1-4-7-9-10-13-17-15(16)14(11-6-3)12-8-5-2/h5-6,8,11-12H,2-4,7,9-10,13H2,1H3/b12-8-,14-11+.
What are the key properties of hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate?
hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate has a molecular weight of 266.48 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate is sourced from PubChem (CID 130427963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).