4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene

C9H14OS — CID 142053211

IUPAC4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=CC=C(SC)CC1C
InChIInChI=1S/C9H14OS/c1-7-6-8(11-3)4-5-9(7)10-2/h4-5,7H,6H2,1-3H3
InChIKeyGFNFBVYHIPQHLW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.80
Rot. Bonds2

About 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene

4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene (PubChem CID 142053211) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
PubChem CID142053211
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=CC=C(SC)CC1C
InChIInChI=1S/C9H14OS/c1-7-6-8(11-3)4-5-9(7)10-2/h4-5,7H,6H2,1-3H3
InChIKeyGFNFBVYHIPQHLW-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-Dimethoxy-5-methyl-6-prop-1-en-2-ylsulfanylcyclohexa-1,3-diene
CID 89881243
(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
4-Methoxy-6-methylcyclohexa-1,3-diene-1-thiol
CID 130240236
4-Methoxy-5-methylcyclohexa-1,3-diene-1-thiol
CID 130240429
(2E,4Z)-2-methoxy-6-methyl-1-propan-2-ylsulfanylocta-2,4-diene
CID 132198815
2-Cyclohexa-1,3-dien-1-yloxy-3-methyl-2,3-dihydrothiophene
CID 141777529
2-(5-Methoxycyclohexa-2,4-dien-1-yl)-3,7-dimethyl-4,5-dihydrothiepine
CID 142184127
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210
2-Methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 166777671
2-Methoxy-6-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 173055920

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene (CID 142053211) is 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene is COC1=CC=C(SC)CC1C.
What is the InChIKey of 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is GFNFBVYHIPQHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-7-6-8(11-3)4-5-9(7)10-2/h4-5,7H,6H2,1-3H3.
What are the key properties of 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene?
4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 170.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-1-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 142053211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).