(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane

C15H26S — CID 134945755

IUPAC(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
SMILESC=C[C@H]1CC[C@H](C(C)C)S[C@@H]1/C=C/CCC
InChIInChI=1S/C15H26S/c1-5-7-8-9-15-13(6-2)10-11-14(16-15)12(3)4/h6,8-9,12-15H,2,5,7,10-11H2,1,3-4H3/b9-8+/t13-,14+,15+/m0/s1
InChIKeyOLHVFQIZPMVBCO-SCAYIUIISA-N
MW238.44 g/mol
LogP5.07
Rot. Bonds5

About (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane

(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane (PubChem CID 134945755) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane.

Molecular Properties

Compound Name(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
PubChem CID134945755
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
SMILESC=C[C@H]1CC[C@H](C(C)C)S[C@@H]1/C=C/CCC
InChIInChI=1S/C15H26S/c1-5-7-8-9-15-13(6-2)10-11-14(16-15)12(3)4/h6,8-9,12-15H,2,5,7,10-11H2,1,3-4H3/b9-8+/t13-,14+,15+/m0/s1
InChIKeyOLHVFQIZPMVBCO-SCAYIUIISA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane with MolForge

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Related Compounds

Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
2-Thiabicyclo[4.4.0]decene
CID 91103360
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
CID 11074932
3-Methyl-2-thiabicyclo[4.4.0]dec-3-ene
CID 12570890
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane?
The IUPAC name of (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane (CID 134945755) is (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane.
What is the SMILES notation for (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane?
The canonical SMILES for (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane is C=C[C@H]1CC[C@H](C(C)C)S[C@@H]1/C=C/CCC.
What is the InChIKey of (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane?
The InChIKey is OLHVFQIZPMVBCO-SCAYIUIISA-N. The full InChI is InChI=1S/C15H26S/c1-5-7-8-9-15-13(6-2)10-11-14(16-15)12(3)4/h6,8-9,12-15H,2,5,7,10-11H2,1,3-4H3/b9-8+/t13-,14+,15+/m0/s1.
What are the key properties of (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane?
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane has a molecular weight of 238.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane is sourced from PubChem (CID 134945755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).