ethane;3-[(E)-hex-2-en-3-yl]thiane

C13H26S — CID 144975700

IUPACethane;3-[(E)-hex-2-en-3-yl]thiane
SMILESC/C=C(\CCC)C1CCCSC1.CC
InChIInChI=1S/C11H20S.C2H6/c1-3-6-10(4-2)11-7-5-8-12-9-11;1-2/h4,11H,3,5-9H2,1-2H3;1-2H3/b10-4+;
InChIKeyVXJRKWRTIGVZAR-FCVRUTMISA-N
MW214.42 g/mol
LogP4.90
Rot. Bonds3

About ethane;3-[(E)-hex-2-en-3-yl]thiane

ethane;3-[(E)-hex-2-en-3-yl]thiane (PubChem CID 144975700) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is ethane;3-[(E)-hex-2-en-3-yl]thiane.

Molecular Properties

Compound Nameethane;3-[(E)-hex-2-en-3-yl]thiane
PubChem CID144975700
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Nameethane;3-[(E)-hex-2-en-3-yl]thiane
SMILESC/C=C(\CCC)C1CCCSC1.CC
InChIInChI=1S/C11H20S.C2H6/c1-3-6-10(4-2)11-7-5-8-12-9-11;1-2/h4,11H,3,5-9H2,1-2H3;1-2H3/b10-4+;
InChIKeyVXJRKWRTIGVZAR-FCVRUTMISA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.90
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

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Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
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5-Cyclohexyl-2,3-dihydrothiophene
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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(E)-hex-2-en-3-yl]thiane?
The IUPAC name of ethane;3-[(E)-hex-2-en-3-yl]thiane (CID 144975700) is ethane;3-[(E)-hex-2-en-3-yl]thiane.
What is the SMILES notation for ethane;3-[(E)-hex-2-en-3-yl]thiane?
The canonical SMILES for ethane;3-[(E)-hex-2-en-3-yl]thiane is C/C=C(\CCC)C1CCCSC1.CC.
What is the InChIKey of ethane;3-[(E)-hex-2-en-3-yl]thiane?
The InChIKey is VXJRKWRTIGVZAR-FCVRUTMISA-N. The full InChI is InChI=1S/C11H20S.C2H6/c1-3-6-10(4-2)11-7-5-8-12-9-11;1-2/h4,11H,3,5-9H2,1-2H3;1-2H3/b10-4+;.
What are the key properties of ethane;3-[(E)-hex-2-en-3-yl]thiane?
ethane;3-[(E)-hex-2-en-3-yl]thiane has a molecular weight of 214.42 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(E)-hex-2-en-3-yl]thiane is sourced from PubChem (CID 144975700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).