3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene

C13H20S2 — CID 88767359

IUPAC3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC1=CSSC1.C=C(C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C10H16.C3H4S2/c1-8(2)10-6-4-9(3)5-7-10;1-2-4-5-3-1/h4,10H,1,5-7H2,2-3H3;1-2H,3H2/t10-;/m0./s1
InChIKeyUOTQFUXEBSPBLK-PPHPATTJSA-N
MW240.44 g/mol
LogP5.20
Rot. Bonds1

About 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene

3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 88767359) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID88767359
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC1=CSSC1.C=C(C)[C@H]1CC=C(C)CC1
InChIInChI=1S/C10H16.C3H4S2/c1-8(2)10-6-4-9(3)5-7-10;1-2-4-5-3-1/h4,10H,1,5-7H2,2-3H3;1-2H,3H2/t10-;/m0./s1
InChIKeyUOTQFUXEBSPBLK-PPHPATTJSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 88767359) is 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene is C1=CSSC1.C=C(C)[C@H]1CC=C(C)CC1.
What is the InChIKey of 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is UOTQFUXEBSPBLK-PPHPATTJSA-N. The full InChI is InChI=1S/C10H16.C3H4S2/c1-8(2)10-6-4-9(3)5-7-10;1-2-4-5-3-1/h4,10H,1,5-7H2,2-3H3;1-2H,3H2/t10-;/m0./s1.
What are the key properties of 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene?
3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 240.44 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiole;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 88767359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).