2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene

C11H18O2S — CID 170732564

IUPAC2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCOCCCS(=O)CC1=CCCC=C1
InChIInChI=1S/C11H18O2S/c1-13-8-5-9-14(12)10-11-6-3-2-4-7-11/h3,6-7H,2,4-5,8-10H2,1H3
InChIKeyCUHSQLUKNDWTIU-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.05
Rot. Bonds6

About 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene

2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene (PubChem CID 170732564) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene
PubChem CID170732564
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCOCCCS(=O)CC1=CCCC=C1
InChIInChI=1S/C11H18O2S/c1-13-8-5-9-14(12)10-11-6-3-2-4-7-11/h3,6-7H,2,4-5,8-10H2,1H3
InChIKeyCUHSQLUKNDWTIU-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate
CID 144568273
2-Methyl-5-propylsulfonylcyclohexa-1,3-diene
CID 57674650
2-methyl-6-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfonylcyclohexa-1,3-diene
CID 89033395
2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene
CID 89258879
1,2-Bis(2-methoxyethylsulfanyl)-4-methylcyclohexa-1,3-diene
CID 123478991
1,2-Bis(2-methoxyethylsulfanyl)cyclohexa-1,3-diene
CID 124025078
5,6-bis(ethenyl)-3-methylidene-4H-thiopyran 1-oxide;ethane;methanol
CID 143341688
5-[(Z)-but-1-enyl]-4-methyl-3,6-dihydro-2H-thiopyran 1-oxide;ethene
CID 143533216
5-[(Z)-but-1-enyl]-4-ethenyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 143533251
5,6-Bis(ethenyl)-4-methylidene-2,3-dihydrothiopyran 1-oxide;ethane
CID 143846989
5-(2-Methoxyethylsulfonyl)-5-methylcyclohexa-1,3-diene
CID 153521856
2-(Propylsulfonylmethyl)cyclohexa-1,3-diene
CID 164553019

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene (CID 170732564) is 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene is COCCCS(=O)CC1=CCCC=C1.
What is the InChIKey of 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene?
The InChIKey is CUHSQLUKNDWTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-13-8-5-9-14(12)10-11-6-3-2-4-7-11/h3,6-7H,2,4-5,8-10H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene?
2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene has a molecular weight of 214.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 170732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).