2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid

C17H23ClO4S — CID 66843293

IUPAC2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCC1(c2ccc(Cl)cc2)OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C17H23ClO4S/c1-4-14(15(19)20)23-11-17(12-5-7-13(18)8-6-12)21-9-16(2,3)10-22-17/h5-8,14H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyOPYBMFAIEOQAHP-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.16
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid

2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 66843293) has the molecular formula C17H23ClO4S and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
PubChem CID66843293
Molecular FormulaC17H23ClO4S
Molecular Weight358.89 g/mol
Exact Mass358.10
IUPAC Name2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCC1(c2ccc(Cl)cc2)OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C17H23ClO4S/c1-4-14(15(19)20)23-11-17(12-5-7-13(18)8-6-12)21-9-16(2,3)10-22-17/h5-8,14H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyOPYBMFAIEOQAHP-UHFFFAOYSA-N
XLogP4.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid (CID 66843293) is 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid is CCC(SCC1(c2ccc(Cl)cc2)OCC(C)(C)CO1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is OPYBMFAIEOQAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4S/c1-4-14(15(19)20)23-11-17(12-5-7-13(18)8-6-12)21-9-16(2,3)10-22-17/h5-8,14H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid?
2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 358.89 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 66843293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).