2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane

C14H20S2 — CID 134890629

IUPAC2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane
SMILESC#CCC1(CC/C=C(\C)C=C)SCCCS1
InChIInChI=1S/C14H20S2/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2/h1,5,8H,2,6-7,9-12H2,3H3/b13-8+
InChIKeyHIQPUDVLSGKDMK-MDWZMJQESA-N
MW252.45 g/mol
LogP4.49
Rot. Bonds5

About 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane

2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane (PubChem CID 134890629) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane.

Molecular Properties

Compound Name2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane
PubChem CID134890629
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane
SMILESC#CCC1(CC/C=C(\C)C=C)SCCCS1
InChIInChI=1S/C14H20S2/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2/h1,5,8H,2,6-7,9-12H2,3H3/b13-8+
InChIKeyHIQPUDVLSGKDMK-MDWZMJQESA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane 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

tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
CID 11006072
6-Ethenyl-8-prop-2-ynylsulfanyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 10015873
1-Ethenyl-2-methyl-3-prop-2-ynylsulfanylcyclohexene
CID 10035490
11-Ethenyl-10-methyl-9-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-10-ene
CID 10040247
9-Ethenyl-10-methyl-11-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-9-ene
CID 10334755
2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane
CID 10588997
10-Hex-4-ynyl-1,5-dithiaspiro[5.5]undec-10-ene
CID 177594074
2-(1E,3E)-1,3-Nonadien-1-yl-1,3-dithiane
CID 11425037
2-Nona-1,3-dienyl-1,3-dithiane
CID 72956649
5,6-didehydro-7,8,9,10-tetrahydro-2H-cycloocta[b]thiopyran
CID 90375458
(2E,5Z,7E,9E,12E,13E)-7-ethyl-12-ethylidene-10-ethynyl-4-methylidene-11-methylsulfanylpentadeca-2,5,7,9,13-pentaene
CID 129215218
(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane
CID 130196552

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane?
The IUPAC name of 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane (CID 134890629) is 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane.
What is the SMILES notation for 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane?
The canonical SMILES for 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane is C#CCC1(CC/C=C(\C)C=C)SCCCS1.
What is the InChIKey of 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane?
The InChIKey is HIQPUDVLSGKDMK-MDWZMJQESA-N. The full InChI is InChI=1S/C14H20S2/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2/h1,5,8H,2,6-7,9-12H2,3H3/b13-8+.
What are the key properties of 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane?
2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane has a molecular weight of 252.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-methylhexa-3,5-dienyl]-2-prop-2-ynyl-1,3-dithiane is sourced from PubChem (CID 134890629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).