(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate

C17H20O5S — CID 101367533

IUPAC(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate
SMILESCCCOC1CCC(C(=O)Oc2ccc3sc(=O)oc3c2)CC1
InChIInChI=1S/C17H20O5S/c1-2-9-20-12-5-3-11(4-6-12)16(18)21-13-7-8-15-14(10-13)22-17(19)23-15/h7-8,10-12H,2-6,9H2,1H3
InChIKeyMAWHCZWJQHSTJZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.75
Rot. Bonds5

About (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate

(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate (PubChem CID 101367533) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate
PubChem CID101367533
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate
SMILESCCCOC1CCC(C(=O)Oc2ccc3sc(=O)oc3c2)CC1
InChIInChI=1S/C17H20O5S/c1-2-9-20-12-5-3-11(4-6-12)16(18)21-13-7-8-15-14(10-13)22-17(19)23-15/h7-8,10-12H,2-6,9H2,1H3
InChIKeyMAWHCZWJQHSTJZ-UHFFFAOYSA-N
XLogP3.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
CID 86058456
(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
CID 58341730
2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate
CID 4589301
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59428989
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
CID 59790892
(2-oxo-1,3-benzoxathiol-6-yl) 3-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.3.0.03,8]nonane-7-carboxylate
CID 129070822

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate (CID 101367533) is (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate is CCCOC1CCC(C(=O)Oc2ccc3sc(=O)oc3c2)CC1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate?
The InChIKey is MAWHCZWJQHSTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-2-9-20-12-5-3-11(4-6-12)16(18)21-13-7-8-15-14(10-13)22-17(19)23-15/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate?
(2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-6-yl) 4-propoxycyclohexane-1-carboxylate is sourced from PubChem (CID 101367533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).