1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene

C17H24OS — CID 142052840

IUPAC1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene
SMILESCSC1=CC=C(OC2=CC=C(CC(C)C)CC2)CC1
InChIInChI=1S/C17H24OS/c1-13(2)12-14-4-6-15(7-5-14)18-16-8-10-17(19-3)11-9-16/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3
InChIKeyHTNGDZFTMVEKFY-UHFFFAOYSA-N
MW276.44 g/mol
LogP5.58
Rot. Bonds5

About 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene

1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene (PubChem CID 142052840) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene
PubChem CID142052840
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene
SMILESCSC1=CC=C(OC2=CC=C(CC(C)C)CC2)CC1
InChIInChI=1S/C17H24OS/c1-13(2)12-14-4-6-15(7-5-14)18-16-8-10-17(19-3)11-9-16/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3
InChIKeyHTNGDZFTMVEKFY-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
CID 142030878
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
CID 142030879

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene?
The IUPAC name of 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene (CID 142052840) is 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene?
The canonical SMILES for 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene is CSC1=CC=C(OC2=CC=C(CC(C)C)CC2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene?
The InChIKey is HTNGDZFTMVEKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-13(2)12-14-4-6-15(7-5-14)18-16-8-10-17(19-3)11-9-16/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene?
1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene has a molecular weight of 276.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene is sourced from PubChem (CID 142052840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).