[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate

C17H28O3S — CID 126624306

IUPAC[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate
SMILESCC(CCOC(=O)c1ccc(O)cc1)CS(C)(C)C(C)C
InChIInChI=1S/C17H28O3S/c1-13(2)21(4,5)12-14(3)10-11-20-17(19)15-6-8-16(18)9-7-15/h6-9,13-14,18H,10-12H2,1-5H3
InChIKeyDPXLRVYYNBXSGA-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.05
Rot. Bonds7

About [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate

[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate (PubChem CID 126624306) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate
PubChem CID126624306
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate
SMILESCC(CCOC(=O)c1ccc(O)cc1)CS(C)(C)C(C)C
InChIInChI=1S/C17H28O3S/c1-13(2)21(4,5)12-14(3)10-11-20-17(19)15-6-8-16(18)9-7-15/h6-9,13-14,18H,10-12H2,1-5H3
InChIKeyDPXLRVYYNBXSGA-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
[4-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
CID 140750006
[4-[[[2-hydroxy-4-(4-hydroxybenzoyl)oxybutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
CID 123723857
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate?
The IUPAC name of [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate (CID 126624306) is [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate is CC(CCOC(=O)c1ccc(O)cc1)CS(C)(C)C(C)C.
What is the InChIKey of [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate?
The InChIKey is DPXLRVYYNBXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-13(2)21(4,5)12-14(3)10-11-20-17(19)15-6-8-16(18)9-7-15/h6-9,13-14,18H,10-12H2,1-5H3.
What are the key properties of [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate?
[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate has a molecular weight of 312.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate is sourced from PubChem (CID 126624306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).