5-butyl-6-methylsulfanylcyclohexa-1,3-diene

C11H18S — CID 18977813

IUPAC5-butyl-6-methylsulfanylcyclohexa-1,3-diene
SMILESCCCCC1C=CC=CC1SC
InChIInChI=1S/C11H18S/c1-3-4-7-10-8-5-6-9-11(10)12-2/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyZBDXRBTZGWOSHJ-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.65
Rot. Bonds4

About 5-butyl-6-methylsulfanylcyclohexa-1,3-diene

5-butyl-6-methylsulfanylcyclohexa-1,3-diene (PubChem CID 18977813) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 5-butyl-6-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-6-methylsulfanylcyclohexa-1,3-diene
PubChem CID18977813
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name5-butyl-6-methylsulfanylcyclohexa-1,3-diene
SMILESCCCCC1C=CC=CC1SC
InChIInChI=1S/C11H18S/c1-3-4-7-10-8-5-6-9-11(10)12-2/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyZBDXRBTZGWOSHJ-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-butyl-6-methylsulfanylcyclohexa-1,3-diene (CID 18977813) is 5-butyl-6-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-6-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-6-methylsulfanylcyclohexa-1,3-diene is CCCCC1C=CC=CC1SC.
What is the InChIKey of 5-butyl-6-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is ZBDXRBTZGWOSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-3-4-7-10-8-5-6-9-11(10)12-2/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 5-butyl-6-methylsulfanylcyclohexa-1,3-diene?
5-butyl-6-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 182.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 18977813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).