ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane

C13H26S — CID 144518819

IUPACethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane
SMILESC=C(C)C1CCC(C)(CC)SC1.CC
InChIInChI=1S/C11H20S.C2H6/c1-5-11(4)7-6-10(8-12-11)9(2)3;1-2/h10H,2,5-8H2,1,3-4H3;1-2H3
InChIKeyWYROINPDKVDBIZ-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.90
Rot. Bonds2

About ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane

ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane (PubChem CID 144518819) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane.

Molecular Properties

Compound Nameethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane
PubChem CID144518819
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Nameethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane
SMILESC=C(C)C1CCC(C)(CC)SC1.CC
InChIInChI=1S/C11H20S.C2H6/c1-5-11(4)7-6-10(8-12-11)9(2)3;1-2/h10H,2,5-8H2,1,3-4H3;1-2H3
InChIKeyWYROINPDKVDBIZ-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

1-Pentylsulfanylethenylcyclohexane
CID 58150596
2-Methylsulfanylprop-2-enylcyclohexane
CID 85970198
1-Butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone
CID 134923182
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
2-Cyclohexyl-4-methyl-1-(2-methylpropylsulfanyl)pent-4-ene-1-selone
CID 134986849
(4S,5S)-4-methyl-5-methylsulfanylnon-1-ene
CID 135060143
1-Methyl-4-(3-methylbut-3-enyl)thian-1-ium
CID 20664953
3-Ethyl-5-methylidenethiepane
CID 53782997
3-Butyl-5-methylidenethiepane
CID 53820002
5-Methylidene-3-(2-methylpropyl)thiepane
CID 54055854
4-Ethyl-2-prop-2-enylthiane
CID 54118197
2-Prop-2-enyl-4-propylthiane
CID 54285710

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane?
The IUPAC name of ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane (CID 144518819) is ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane.
What is the SMILES notation for ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane?
The canonical SMILES for ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane is C=C(C)C1CCC(C)(CC)SC1.CC.
What is the InChIKey of ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane?
The InChIKey is WYROINPDKVDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S.C2H6/c1-5-11(4)7-6-10(8-12-11)9(2)3;1-2/h10H,2,5-8H2,1,3-4H3;1-2H3.
What are the key properties of ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane?
ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane has a molecular weight of 214.42 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane is sourced from PubChem (CID 144518819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).