2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane

C12H20S2 — CID 121013456

IUPAC2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane
SMILESCC1(CC2=CCCCC2)SCCCS1
InChIInChI=1S/C12H20S2/c1-12(13-8-5-9-14-12)10-11-6-3-2-4-7-11/h6H,2-5,7-10H2,1H3
InChIKeyIBRFUYMXWJENDU-UHFFFAOYSA-N
MW228.43 g/mol
LogP4.46
Rot. Bonds2

About 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane

2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane (PubChem CID 121013456) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane
PubChem CID121013456
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane
SMILESCC1(CC2=CCCCC2)SCCCS1
InChIInChI=1S/C12H20S2/c1-12(13-8-5-9-14-12)10-11-6-3-2-4-7-11/h6H,2-5,7-10H2,1H3
InChIKeyIBRFUYMXWJENDU-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.46
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
2-(4-Methylpent-3-enyl)-1,3-dithiane
CID 15059664
7-(Pent-4-en-1-yl)-1,4-dithiaspiro[4.5]dec-6-ene
CID 132451981
3-Hexyl-2,5-dihydrothiophene
CID 57702302
1-Octylsulfanylcyclohexene
CID 10537260
2-[(Z)-oct-2-enyl]-1,3-dithiane
CID 11117877
2-[(E)-oct-1-enyl]-1,3-dithiane
CID 11128131
2-[(1Z)-1-octenyl]-1,3-dithiane
CID 14322876
5-(thian-2-yl)-3,4-dihydro-2H-thiopyran
CID 14448769
2-Methyl-2-(4-methylpent-3-enyl)-1,3-dithiane
CID 21772660
6-But-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 53254729
2-(Cyclobuten-1-yl)-2-methyl-1,3-dithiane
CID 85840651

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane?
The IUPAC name of 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane (CID 121013456) is 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane?
The canonical SMILES for 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane is CC1(CC2=CCCCC2)SCCCS1.
What is the InChIKey of 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane?
The InChIKey is IBRFUYMXWJENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c1-12(13-8-5-9-14-12)10-11-6-3-2-4-7-11/h6H,2-5,7-10H2,1H3.
What are the key properties of 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane?
2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane has a molecular weight of 228.43 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane is sourced from PubChem (CID 121013456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).