2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid

C21H29ClO4S — CID 143554000

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid
SMILESCSc1ccc(C(CCC2CCC3(C2)OCC(C)(C)CO3)C(=O)O)cc1Cl
InChIInChI=1S/C21H29ClO4S/c1-20(2)12-25-21(26-13-20)9-8-14(11-21)4-6-16(19(23)24)15-5-7-18(27-3)17(22)10-15/h5,7,10,14,16H,4,6,8-9,11-13H2,1-3H3,(H,23,24)
InChIKeyOFESPCFEPDGEGC-UHFFFAOYSA-N
MW412.98 g/mol
LogP5.58
Rot. Bonds6

About 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid

2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid (PubChem CID 143554000) has the molecular formula C21H29ClO4S and a molecular weight of 412.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid
PubChem CID143554000
Molecular FormulaC21H29ClO4S
Molecular Weight412.98 g/mol
Exact Mass412.15
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid
SMILESCSc1ccc(C(CCC2CCC3(C2)OCC(C)(C)CO3)C(=O)O)cc1Cl
InChIInChI=1S/C21H29ClO4S/c1-20(2)12-25-21(26-13-20)9-8-14(11-21)4-6-16(19(23)24)15-5-7-18(27-3)17(22)10-15/h5,7,10,14,16H,4,6,8-9,11-13H2,1-3H3,(H,23,24)
InChIKeyOFESPCFEPDGEGC-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.98
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid (CID 143554000) is 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid is CSc1ccc(C(CCC2CCC3(C2)OCC(C)(C)CO3)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid?
The InChIKey is OFESPCFEPDGEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO4S/c1-20(2)12-25-21(26-13-20)9-8-14(11-21)4-6-16(19(23)24)15-5-7-18(27-3)17(22)10-15/h5,7,10,14,16H,4,6,8-9,11-13H2,1-3H3,(H,23,24).
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid?
2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid has a molecular weight of 412.98 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-4-(8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl)butanoic acid is sourced from PubChem (CID 143554000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).