methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate

C11H13ClO3S — CID 114865525

IUPACmethyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)ccc1CO
InChIInChI=1S/C11H13ClO3S/c1-15-11(14)4-5-16-10-6-9(12)3-2-8(10)7-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyDUWVDSIMAUWVCK-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate

methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate (PubChem CID 114865525) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
PubChem CID114865525
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Namemethyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)ccc1CO
InChIInChI=1S/C11H13ClO3S/c1-15-11(14)4-5-16-10-6-9(12)3-2-8(10)7-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyDUWVDSIMAUWVCK-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate (CID 114865525) is methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate is COC(=O)CCSc1cc(Cl)ccc1CO.
What is the InChIKey of methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate?
The InChIKey is DUWVDSIMAUWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-15-11(14)4-5-16-10-6-9(12)3-2-8(10)7-13/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate?
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate has a molecular weight of 260.74 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 114865525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).