1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C12H14S2 — CID 150711732

IUPAC1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC=C(C)C12C=CC3SC3(C(=C)C)C1S2
InChIInChI=1S/C12H14S2/c1-7(2)11-6-5-9-12(13-9,8(3)4)10(11)14-11/h5-6,9-10H,1,3H2,2,4H3
InChIKeyJOAMJONGJBCSQK-UHFFFAOYSA-N
MW222.38 g/mol
LogP3.42
Rot. Bonds2

About 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 150711732) has the molecular formula C12H14S2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID150711732
Molecular FormulaC12H14S2
Molecular Weight222.38 g/mol
Exact Mass222.05
IUPAC Name1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC=C(C)C12C=CC3SC3(C(=C)C)C1S2
InChIInChI=1S/C12H14S2/c1-7(2)11-6-5-9-12(13-9,8(3)4)10(11)14-11/h5-6,9-10H,1,3H2,2,4H3
InChIKeyJOAMJONGJBCSQK-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Epithio-4-phenylbutane
CID 129744397
2,4,6-Triisopropylbenzene disulfide
CID 166450006
Cymoldisulfid
CID 129891161
4-Propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87537981
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
CID 88746966
4-Propyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 140062124
4-Methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141013799
1,7-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141046805
1,7-Di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141212409
4-Butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141318350
1,4-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141373006
4-Methyl-3-sulfanylidene-3lambda4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 149625013

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 150711732) is 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is C=C(C)C12C=CC3SC3(C(=C)C)C1S2.
What is the InChIKey of 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is JOAMJONGJBCSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S2/c1-7(2)11-6-5-9-12(13-9,8(3)4)10(11)14-11/h5-6,9-10H,1,3H2,2,4H3.
What are the key properties of 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 222.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 150711732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).