(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate

C14H17ClO3S — CID 107019029

IUPAC(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate
SMILESCC1CC(OC(=O)c2cc(S)ccc2Cl)CC(C)O1
InChIInChI=1S/C14H17ClO3S/c1-8-5-10(6-9(2)17-8)18-14(16)12-7-11(19)3-4-13(12)15/h3-4,7-10,19H,5-6H2,1-2H3
InChIKeyVIQVBWBUONAVRZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.74
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate

(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate (PubChem CID 107019029) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate
PubChem CID107019029
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate
SMILESCC1CC(OC(=O)c2cc(S)ccc2Cl)CC(C)O1
InChIInChI=1S/C14H17ClO3S/c1-8-5-10(6-9(2)17-8)18-14(16)12-7-11(19)3-4-13(12)15/h3-4,7-10,19H,5-6H2,1-2H3
InChIKeyVIQVBWBUONAVRZ-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyloxan-4-yl) 2-amino-3,6-dichlorobenzoate
CID 107051597
(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate
CID 105076039
(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate
CID 105391857
(2,6-dimethyloxan-4-yl) 6-chloropyrazine-2-carboxylate
CID 114035408
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
cyclobutyl 2-bromo-5-sulfanylbenzoate
CID 107018716
(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
CID 107018803
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
(2,6-dimethyloxan-4-yl) 3-aminopyrazine-2-carboxylate
CID 113369215
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate (CID 107019029) is (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate is CC1CC(OC(=O)c2cc(S)ccc2Cl)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate?
The InChIKey is VIQVBWBUONAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-8-5-10(6-9(2)17-8)18-14(16)12-7-11(19)3-4-13(12)15/h3-4,7-10,19H,5-6H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate?
(2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate has a molecular weight of 300.81 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 2-chloro-5-sulfanylbenzoate is sourced from PubChem (CID 107019029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).