ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene

C14H22S — CID 142148820

IUPACethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C1=CC=CC(C)C=C1SC.CC
InChIInChI=1S/C12H16S.C2H6/c1-9(2)11-7-5-6-10(3)8-12(11)13-4;1-2/h5-8,10H,1H2,2-4H3;1-2H3
InChIKeyPAEWBTGCUZMCOJ-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.97
Rot. Bonds2

About ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene

ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene (PubChem CID 142148820) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene
PubChem CID142148820
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Nameethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C1=CC=CC(C)C=C1SC.CC
InChIInChI=1S/C12H16S.C2H6/c1-9(2)11-7-5-6-10(3)8-12(11)13-4;1-2/h5-8,10H,1H2,2-4H3;1-2H3
InChIKeyPAEWBTGCUZMCOJ-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene (CID 142148820) is ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene is C=C(C)C1=CC=CC(C)C=C1SC.CC.
What is the InChIKey of ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The InChIKey is PAEWBTGCUZMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S.C2H6/c1-9(2)11-7-5-6-10(3)8-12(11)13-4;1-2/h5-8,10H,1H2,2-4H3;1-2H3.
What are the key properties of ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene?
ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene has a molecular weight of 222.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142148820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).