4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C10H14S2 — CID 141318350

IUPAC4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCCCCC12C=CC3SC3C1S2
InChIInChI=1S/C10H14S2/c1-2-3-5-10-6-4-7-8(11-7)9(10)12-10/h4,6-9H,2-3,5H2,1H3
InChIKeyBOFSGRIPELRLTR-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.08
Rot. Bonds3

About 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 141318350) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID141318350
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Name4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCCCCC12C=CC3SC3C1S2
InChIInChI=1S/C10H14S2/c1-2-3-5-10-6-4-7-8(11-7)9(10)12-10/h4,6-9H,2-3,5H2,1H3
InChIKeyBOFSGRIPELRLTR-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.08
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
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
1,4-Bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150711732

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 141318350) is 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CCCCC12C=CC3SC3C1S2.
What is the InChIKey of 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is BOFSGRIPELRLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S2/c1-2-3-5-10-6-4-7-8(11-7)9(10)12-10/h4,6-9H,2-3,5H2,1H3.
What are the key properties of 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 198.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 141318350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).