methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate

C13H18O3S — CID 110005388

IUPACmethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(CO)cc1
InChIInChI=1S/C13H18O3S/c1-10(7-13(15)16-2)17-9-12-5-3-11(8-14)4-6-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyQNQDDLJQDWABAB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate

methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate (PubChem CID 110005388) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
PubChem CID110005388
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccc(CO)cc1
InChIInChI=1S/C13H18O3S/c1-10(7-13(15)16-2)17-9-12-5-3-11(8-14)4-6-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyQNQDDLJQDWABAB-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate
CID 66116187
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
CID 96503472
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl (3S)-3-[(4-cyano-2-fluorophenyl)methylsulfanyl]butanoate
CID 96503504
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 110006995
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate (CID 110005388) is methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccc(CO)cc1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate?
The InChIKey is QNQDDLJQDWABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(7-13(15)16-2)17-9-12-5-3-11(8-14)4-6-12/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate?
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate has a molecular weight of 254.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate is sourced from PubChem (CID 110005388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).