[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate

C18H28O4S — CID 578005

IUPAC[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CSCCC(O)CCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O4S/c1-18(2,3)17(20)22-11-9-15(19)10-12-23-13-14-5-7-16(21-4)8-6-14/h5-8,15,19H,9-13H2,1-4H3
InChIKeyWYMCBHDEGSROCY-UHFFFAOYSA-N
MW340.48 g/mol
LogP3.66
Rot. Bonds9

About [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate

[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate (PubChem CID 578005) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
PubChem CID578005
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Name[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CSCCC(O)CCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O4S/c1-18(2,3)17(20)22-11-9-15(19)10-12-23-13-14-5-7-16(21-4)8-6-14/h5-8,15,19H,9-13H2,1-4H3
InChIKeyWYMCBHDEGSROCY-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
CID 126636545
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
CID 139804313
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 22800075

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate (CID 578005) is [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate is COc1ccc(CSCCC(O)CCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate?
The InChIKey is WYMCBHDEGSROCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-18(2,3)17(20)22-11-9-15(19)10-12-23-13-14-5-7-16(21-4)8-6-14/h5-8,15,19H,9-13H2,1-4H3.
What are the key properties of [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate?
[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate has a molecular weight of 340.48 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 578005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).