methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate

C9H16O6S — CID 140602376

IUPACmethyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)=S(=O)(O)O)CC1
InChIInChI=1S/C9H16O6S/c1-15-8(10)6-2-4-7(5-3-6)9(11)16(12,13)14/h6-7,11H,2-5H2,1H3,(H2,12,13,14)
InChIKeyIBWDAUVYCQUUTO-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.88
Rot. Bonds2

About methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate

methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate (PubChem CID 140602376) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate
PubChem CID140602376
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Namemethyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)=S(=O)(O)O)CC1
InChIInChI=1S/C9H16O6S/c1-15-8(10)6-2-4-7(5-3-6)9(11)16(12,13)14/h6-7,11H,2-5H2,1H3,(H2,12,13,14)
InChIKeyIBWDAUVYCQUUTO-UHFFFAOYSA-N
XLogP0.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(methylsulfamoylamino)cyclohexane-1-carboxylate
CID 114811643
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-(propylsulfonylamino)cyclohexane-1-carboxylate
CID 112690080
methyl 4-(difluoromethylsulfonylamino)cyclohexane-1-carboxylate
CID 112690078
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl cyclobutanecarboxylate;hydrate
CID 175300594
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate
CID 47585856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate (CID 140602376) is methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(O)=S(=O)(O)O)CC1.
What is the InChIKey of methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate?
The InChIKey is IBWDAUVYCQUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-15-8(10)6-2-4-7(5-3-6)9(11)16(12,13)14/h6-7,11H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate?
methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[dihydroxy(oxo)-λ6-sulfanylidene]-hydroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140602376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).