(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane

C14H20S — CID 10013755

IUPAC(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane
SMILESC1=CCC([C@H]2S[C@H]2C2CC=CCC2)CC1
InChIInChI=1S/C14H20S/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-3,5,11-14H,4,6-10H2/t11?,12?,13-,14+
InChIKeyXCUNLYLLDMLRLL-LLZFXZEUSA-N
MW220.38 g/mol
LogP4.18
Rot. Bonds2

About (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane

(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane (PubChem CID 10013755) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane.

Molecular Properties

Compound Name(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane
PubChem CID10013755
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane
SMILESC1=CCC([C@H]2S[C@H]2C2CC=CCC2)CC1
InChIInChI=1S/C14H20S/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-3,5,11-14H,4,6-10H2/t11?,12?,13-,14+
InChIKeyXCUNLYLLDMLRLL-LLZFXZEUSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.18
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

1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI
CID 101600317
2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
2-Thiabicyclo[4.4.0]decene
CID 91103360
2-Cyclohex-3-en-1-ylthiirane
CID 12363491
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
CID 135033930
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
CID 71370462
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
(4aR,8aS)-3,4,4a,5,6,8a-hexahydro-2H-thiochromene
CID 101997720

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane?
The IUPAC name of (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane (CID 10013755) is (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane.
What is the SMILES notation for (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane?
The canonical SMILES for (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane is C1=CCC([C@H]2S[C@H]2C2CC=CCC2)CC1.
What is the InChIKey of (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane?
The InChIKey is XCUNLYLLDMLRLL-LLZFXZEUSA-N. The full InChI is InChI=1S/C14H20S/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-3,5,11-14H,4,6-10H2/t11?,12?,13-,14+.
What are the key properties of (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane?
(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane has a molecular weight of 220.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane is sourced from PubChem (CID 10013755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).