6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene

C14H22S — CID 4204255

IUPAC6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene
SMILESC=CCSCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H22S/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h4-5,12-13H,1,6-10H2,2-3H3
InChIKeySSVUDRSVVBMRKC-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.29
Rot. Bonds5

About 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene

6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene (PubChem CID 4204255) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene
PubChem CID4204255
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene
SMILESC=CCSCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H22S/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h4-5,12-13H,1,6-10H2,2-3H3
InChIKeySSVUDRSVVBMRKC-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene?
The IUPAC name of 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene (CID 4204255) is 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene is C=CCSCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene?
The InChIKey is SSVUDRSVVBMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h4-5,12-13H,1,6-10H2,2-3H3.
What are the key properties of 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene?
6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene has a molecular weight of 222.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(2-prop-2-enylsulfanylethyl)bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 4204255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).