3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene

C15H24S — CID 134925316

IUPAC3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)=CCC[C@@H](C)CC1SC2C=CC1C2
InChIInChI=1S/C15H24S/c1-11(2)5-4-6-12(3)9-15-13-7-8-14(10-13)16-15/h5,7-8,12-15H,4,6,9-10H2,1-3H3/t12-,13?,14?,15?/m1/s1
InChIKeyDSCSKSSXLLVHBW-AUXXQLBISA-N
MW236.42 g/mol
LogP4.82
Rot. Bonds5

About 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene

3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 134925316) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID134925316
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)=CCC[C@@H](C)CC1SC2C=CC1C2
InChIInChI=1S/C15H24S/c1-11(2)5-4-6-12(3)9-15-13-7-8-14(10-13)16-15/h5,7-8,12-15H,4,6,9-10H2,1-3H3/t12-,13?,14?,15?/m1/s1
InChIKeyDSCSKSSXLLVHBW-AUXXQLBISA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
3-Methyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429912
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
3-Tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110952

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene (CID 134925316) is 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene is CC(C)=CCC[C@@H](C)CC1SC2C=CC1C2.
What is the InChIKey of 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is DSCSKSSXLLVHBW-AUXXQLBISA-N. The full InChI is InChI=1S/C15H24S/c1-11(2)5-4-6-12(3)9-15-13-7-8-14(10-13)16-15/h5,7-8,12-15H,4,6,9-10H2,1-3H3/t12-,13?,14?,15?/m1/s1.
What are the key properties of 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene?
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 236.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 134925316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).