1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene

C13H22S — CID 123209398

IUPAC1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene
SMILESCSC(C)(C)C1=CC=C(C(C)C)CC1
InChIInChI=1S/C13H22S/c1-10(2)11-6-8-12(9-7-11)13(3,4)14-5/h6,8,10H,7,9H2,1-5H3
InChIKeyIZXUGFVEIMLDGK-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.43
Rot. Bonds3

About 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene

1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene (PubChem CID 123209398) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene
PubChem CID123209398
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene
SMILESCSC(C)(C)C1=CC=C(C(C)C)CC1
InChIInChI=1S/C13H22S/c1-10(2)11-6-8-12(9-7-11)13(3,4)14-5/h6,8,10H,7,9H2,1-5H3
InChIKeyIZXUGFVEIMLDGK-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene (CID 123209398) is 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene is CSC(C)(C)C1=CC=C(C(C)C)CC1.
What is the InChIKey of 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is IZXUGFVEIMLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-10(2)11-6-8-12(9-7-11)13(3,4)14-5/h6,8,10H,7,9H2,1-5H3.
What are the key properties of 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene?
1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 210.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123209398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).