3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane

C18H28S3 — CID 88845741

IUPAC3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane
SMILESC1=CSSC1.C=CC1CCCCC1(C=C)C=C.CC1CS1
InChIInChI=1S/C12H18.C3H4S2.C3H6S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-4-5-3-1;1-3-2-4-3/h4-6,11H,1-3,7-10H2;1-2H,3H2;3H,2H2,1H3
InChIKeyLZOBQYCLYXVLIU-UHFFFAOYSA-N
MW340.62 g/mol
LogP6.74
Rot. Bonds3

About 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane

3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane (PubChem CID 88845741) has the molecular formula C18H28S3 and a molecular weight of 340.62 g/mol. Its IUPAC name is 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane.

Molecular Properties

Compound Name3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane
PubChem CID88845741
Molecular FormulaC18H28S3
Molecular Weight340.62 g/mol
Exact Mass340.14
IUPAC Name3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane
SMILESC1=CSSC1.C=CC1CCCCC1(C=C)C=C.CC1CS1
InChIInChI=1S/C12H18.C3H4S2.C3H6S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-4-5-3-1;1-3-2-4-3/h4-6,11H,1-3,7-10H2;1-2H,3H2;3H,2H2,1H3
InChIKeyLZOBQYCLYXVLIU-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane
CID 134834821
1,1,3-Trimethyl-2-(2-propylsulfanylethenyl)cyclohexane
CID 54193025

Frequently Asked Questions

What is the IUPAC name of 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane?
The IUPAC name of 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane (CID 88845741) is 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane.
What is the SMILES notation for 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane?
The canonical SMILES for 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane is C1=CSSC1.C=CC1CCCCC1(C=C)C=C.CC1CS1.
What is the InChIKey of 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane?
The InChIKey is LZOBQYCLYXVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C3H4S2.C3H6S/c1-4-11-9-7-8-10-12(11,5-2)6-3;1-2-4-5-3-1;1-3-2-4-3/h4-6,11H,1-3,7-10H2;1-2H,3H2;3H,2H2,1H3.
What are the key properties of 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane?
3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane has a molecular weight of 340.62 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiole;2-methylthiirane;1,1,2-tris(ethenyl)cyclohexane is sourced from PubChem (CID 88845741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).