4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol

C13H16O2S — CID 146774906

IUPAC4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol
SMILESCOC1=CC=C(SC2=CC=C(O)CC2)CC1
InChIInChI=1S/C13H16O2S/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2,4,6,8,14H,3,5,7,9H2,1H3
InChIKeyRSNPFHOVEKHAJJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP4.05
Rot. Bonds3

About 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol

4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol (PubChem CID 146774906) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol
PubChem CID146774906
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol
SMILESCOC1=CC=C(SC2=CC=C(O)CC2)CC1
InChIInChI=1S/C13H16O2S/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2,4,6,8,14H,3,5,7,9H2,1H3
InChIKeyRSNPFHOVEKHAJJ-UHFFFAOYSA-N
XLogP4.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
ethane;4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
CID 143086780
Cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanium
CID 143759528
Ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium
CID 143817266
Diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium
CID 143869035
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210
4-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]sulfanylcyclohexa-1,3-dien-1-ol
CID 143086781

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol (CID 146774906) is 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol is COC1=CC=C(SC2=CC=C(O)CC2)CC1.
What is the InChIKey of 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol?
The InChIKey is RSNPFHOVEKHAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2,4,6,8,14H,3,5,7,9H2,1H3.
What are the key properties of 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol?
4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol has a molecular weight of 236.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 146774906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).