cyclohexylmethanesulfinate

C7H13O2S- — CID 57427117

IUPACcyclohexylmethanesulfinate
SMILESO=S([O-])CC1CCCCC1
InChIInChI=1S/C7H14O2S/c8-10(9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9)/p-1
InChIKeyICWOCLRWAMVIDN-UHFFFAOYSA-M
MW161.25 g/mol
LogP1.45
Rot. Bonds2

About cyclohexylmethanesulfinate

cyclohexylmethanesulfinate (PubChem CID 57427117) has the molecular formula C7H13O2S- and a molecular weight of 161.25 g/mol. Its IUPAC name is cyclohexylmethanesulfinate.

Molecular Properties

Compound Namecyclohexylmethanesulfinate
PubChem CID57427117
Molecular FormulaC7H13O2S-
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Namecyclohexylmethanesulfinate
SMILESO=S([O-])CC1CCCCC1
InChIInChI=1S/C7H14O2S/c8-10(9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9)/p-1
InChIKeyICWOCLRWAMVIDN-UHFFFAOYSA-M
XLogP1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethanesulfinyl chloride
CID 130879952
sodium (1,1-dioxothian-4-yl)methanesulfinate
CID 165449700
4-cyclohexylbutane-1-sulfinate
CID 57254426
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
CID 174890341
2-(cyclohexylmethylsulfinyl)ethanamine
CID 58684182
3-(cyclohexylmethylsulfinylmethyl)azetidine
CID 81196611
sodium 2-cyclobutylethanesulfinate
CID 130906862
cyclobutylmethanesulfinamide
CID 143912187
cyclodecanesulfinate
CID 66648160
3-(cyclohexylmethylsulfinyl)butan-1-amine
CID 81195369
3-(cyclopentylmethylsulfinyl)-N-methylpropan-1-amine
CID 64655468
cyclononylmethanethiol
CID 88545398

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanesulfinate?
The IUPAC name of cyclohexylmethanesulfinate (CID 57427117) is cyclohexylmethanesulfinate.
What is the SMILES notation for cyclohexylmethanesulfinate?
The canonical SMILES for cyclohexylmethanesulfinate is O=S([O-])CC1CCCCC1.
What is the InChIKey of cyclohexylmethanesulfinate?
The InChIKey is ICWOCLRWAMVIDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2S/c8-10(9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,8,9)/p-1.
What are the key properties of cyclohexylmethanesulfinate?
cyclohexylmethanesulfinate has a molecular weight of 161.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanesulfinate is sourced from PubChem (CID 57427117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).