2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol

C7H8Cl2OS — CID 154352406

IUPAC2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol
SMILESCSC1(O)CC(Cl)=CC=C1Cl
InChIInChI=1S/C7H8Cl2OS/c1-11-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3
InChIKeyFOBIFKVWSKRROT-UHFFFAOYSA-N
MW211.11 g/mol
LogP2.69
Rot. Bonds1

About 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol

2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 154352406) has the molecular formula C7H8Cl2OS and a molecular weight of 211.11 g/mol. Its IUPAC name is 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol
PubChem CID154352406
Molecular FormulaC7H8Cl2OS
Molecular Weight211.11 g/mol
Exact Mass209.97
IUPAC Name2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol
SMILESCSC1(O)CC(Cl)=CC=C1Cl
InChIInChI=1S/C7H8Cl2OS/c1-11-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3
InChIKeyFOBIFKVWSKRROT-UHFFFAOYSA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,5-Dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol
CID 154181431
(1R,2S)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11194865
(1S,2R)-3-chloro-6-methylsulfanylcyclohexa-3,5-diene-1,2-diol
CID 11286993

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol (CID 154352406) is 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol is CSC1(O)CC(Cl)=CC=C1Cl.
What is the InChIKey of 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is FOBIFKVWSKRROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2OS/c1-11-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3.
What are the key properties of 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol?
2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 211.11 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-methylsulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 154352406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).