3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane

C20H32S — CID 10590644

IUPAC3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane
SMILESC/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1SC1(C)C
InChIInChI=1S/C20H32S/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1
InChIKeyMLUOHKNEEJHCRQ-QGEUNPAASA-N
MW304.54 g/mol
LogP6.38
Rot. Bonds6

About 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane

3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane (PubChem CID 10590644) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane.

Molecular Properties

Compound Name3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane
PubChem CID10590644
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane
SMILESC/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1SC1(C)C
InChIInChI=1S/C20H32S/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1
InChIKeyMLUOHKNEEJHCRQ-QGEUNPAASA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3-dithiane
CID 20467567
3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 59390138
3-methyl-4-[(1R,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 70864682
1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene
CID 71052562
3,4-Dimethyl-4-(3-methylbutan-2-yl)-1-propan-2-ylsulfanyldec-2-ene
CID 123796110
2-(6-Ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane
CID 129302700
5-(4-Dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene
CID 155311611
1-Tert-butyl-4-(4-methylcyclohexen-1-yl)sulfanylcyclohexene
CID 156124357
1-[2-[2-[[(E)-2-methylhex-2-enyl]sulfanylmethyl]butyl]cyclobutyl]cyclopenta-1,2-diene
CID 163810201
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthietane
CID 164584813
3-[2-(2,6,6-Trimethylcyclohex-2-en-1-yl)ethyl]-2,5-dihydrothiophene
CID 164597145
(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene
CID 165057582

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane?
The IUPAC name of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane (CID 10590644) is 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane.
What is the SMILES notation for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane?
The canonical SMILES for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane is C/C(=C\CCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1SC1(C)C.
What is the InChIKey of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane?
The InChIKey is MLUOHKNEEJHCRQ-QGEUNPAASA-N. The full InChI is InChI=1S/C20H32S/c1-14(9-12-18-20(4,5)21-18)7-6-8-15-10-11-16-13-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-7+/t16-,17-,18?/m1/s1.
What are the key properties of 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane?
3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane has a molecular weight of 304.54 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane is sourced from PubChem (CID 10590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).