6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene

C13H20S2 — CID 53254729

IUPAC6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESC=CCCC1=C(C)CCCC12SCCS2
InChIInChI=1S/C13H20S2/c1-3-4-7-12-11(2)6-5-8-13(12)14-9-10-15-13/h3H,1,4-10H2,2H3
InChIKeyCRHMPDQNDLKCKS-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.63
Rot. Bonds3

About 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene

6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 53254729) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID53254729
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESC=CCCC1=C(C)CCCC12SCCS2
InChIInChI=1S/C13H20S2/c1-3-4-7-12-11(2)6-5-8-13(12)14-9-10-15-13/h3H,1,4-10H2,2H3
InChIKeyCRHMPDQNDLKCKS-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 11194768
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
7-(Pent-4-en-1-yl)-1,4-dithiaspiro[4.5]dec-6-ene
CID 132451981
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane
CID 10922282
2-Heptyl-3,6-dihydro-2H-thiopyran
CID 14175376
3-Hexyl-2,5-dihydrothiophene
CID 57702302
2-Heptyl-2,5-dihydrothiophene
CID 57702304
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
2-[(E)-oct-1-enyl]-1,3-dithiane
CID 11128131
(5Z)-4-(cyclohexen-1-yl)-5-ethylidene-1,3-dithiolan-2-one
CID 11138850
13-Thiabicyclo[8.2.1]tridec-5-ene
CID 12570329
13-Thiabicyclo[8.2.1]-5-tridecene
CID 12570330

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (CID 53254729) is 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is C=CCCC1=C(C)CCCC12SCCS2.
What is the InChIKey of 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is CRHMPDQNDLKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-3-4-7-12-11(2)6-5-8-13(12)14-9-10-15-13/h3H,1,4-10H2,2H3.
What are the key properties of 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 240.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 53254729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).