2-heptan-2-ylsulfanylcyclohexa-1,3-diene

C13H22S — CID 70960575

IUPAC2-heptan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCCCCCC(C)SC1=CCCC=C1
InChIInChI=1S/C13H22S/c1-3-4-6-9-12(2)14-13-10-7-5-8-11-13/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyQEKVUZOBTGYADG-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.92
Rot. Bonds6

About 2-heptan-2-ylsulfanylcyclohexa-1,3-diene

2-heptan-2-ylsulfanylcyclohexa-1,3-diene (PubChem CID 70960575) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-heptan-2-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-heptan-2-ylsulfanylcyclohexa-1,3-diene
PubChem CID70960575
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-heptan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCCCCCC(C)SC1=CCCC=C1
InChIInChI=1S/C13H22S/c1-3-4-6-9-12(2)14-13-10-7-5-8-11-13/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyQEKVUZOBTGYADG-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-2-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-heptan-2-ylsulfanylcyclohexa-1,3-diene (CID 70960575) is 2-heptan-2-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-heptan-2-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-heptan-2-ylsulfanylcyclohexa-1,3-diene is CCCCCC(C)SC1=CCCC=C1.
What is the InChIKey of 2-heptan-2-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is QEKVUZOBTGYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-3-4-6-9-12(2)14-13-10-7-5-8-11-13/h7,10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 2-heptan-2-ylsulfanylcyclohexa-1,3-diene?
2-heptan-2-ylsulfanylcyclohexa-1,3-diene has a molecular weight of 210.39 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 70960575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).