5-propan-2-ylsulfanylcyclohexa-1,3-diene

C9H14S — CID 173165448

IUPAC5-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC(C)SC1C=CC=CC1
InChIInChI=1S/C9H14S/c1-8(2)10-9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3
InChIKeyCLWRCAZTEHUKMO-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.01
Rot. Bonds2

About 5-propan-2-ylsulfanylcyclohexa-1,3-diene

5-propan-2-ylsulfanylcyclohexa-1,3-diene (PubChem CID 173165448) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 5-propan-2-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-propan-2-ylsulfanylcyclohexa-1,3-diene
PubChem CID173165448
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name5-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC(C)SC1C=CC=CC1
InChIInChI=1S/C9H14S/c1-8(2)10-9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3
InChIKeyCLWRCAZTEHUKMO-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-propan-2-ylsulfanylcyclohexa-1,3-diene (CID 173165448) is 5-propan-2-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-propan-2-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-propan-2-ylsulfanylcyclohexa-1,3-diene is CC(C)SC1C=CC=CC1.
What is the InChIKey of 5-propan-2-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is CLWRCAZTEHUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-8(2)10-9-6-4-3-5-7-9/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 5-propan-2-ylsulfanylcyclohexa-1,3-diene?
5-propan-2-ylsulfanylcyclohexa-1,3-diene has a molecular weight of 154.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 173165448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).