2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate

C8H14O2S — CID 142839715

IUPAC2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate
SMILESCS(=O)CC1=CCCC=C1.O
InChIInChI=1S/C8H12OS.H2O/c1-10(9)7-8-5-3-2-4-6-8;/h3,5-6H,2,4,7H2,1H3;1H2
InChIKeyQLOVKRRHTDAQTN-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.82
Rot. Bonds2

About 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate

2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate (PubChem CID 142839715) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate
PubChem CID142839715
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate
SMILESCS(=O)CC1=CCCC=C1.O
InChIInChI=1S/C8H12OS.H2O/c1-10(9)7-8-5-3-2-4-6-8;/h3,5-6H,2,4,7H2,1H3;1H2
InChIKeyQLOVKRRHTDAQTN-UHFFFAOYSA-N
XLogP0.82
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Butylthiopyrane oxide
CID 70256276
Dimethyl-thio-pyron
CID 129638026
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
3-Fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene
CID 163856739
1-Methyl 4-methylphenyl 3-(trimethylstannyl)propyl sulfone
CID 129767083
2-Methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene
CID 162577498
5-Methyl-2H-thiopyran-1,1-dioxide
CID 18516753
1-Methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 18695891
5-Ethenylsulfinyl-5-methylcyclohexa-1,3-diene
CID 19363778
5-(Methylsulfonylmethyl)cyclohexa-1,3-diene
CID 19811509
1-[(E)-4-methylsulfinylbut-1-enyl]cyclohexene
CID 20320907
5-Methylsulfonylcyclohexa-1,3-diene
CID 20516845

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate?
The IUPAC name of 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate (CID 142839715) is 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate.
What is the SMILES notation for 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate?
The canonical SMILES for 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate is CS(=O)CC1=CCCC=C1.O.
What is the InChIKey of 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate?
The InChIKey is QLOVKRRHTDAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS.H2O/c1-10(9)7-8-5-3-2-4-6-8;/h3,5-6H,2,4,7H2,1H3;1H2.
What are the key properties of 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate?
2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate has a molecular weight of 174.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)cyclohexa-1,3-diene;hydrate is sourced from PubChem (CID 142839715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).