methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate

C10H11ClO3S — CID 114865527

IUPACmethyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(Cl)cc1CO
InChIInChI=1S/C10H11ClO3S/c1-14-10(13)6-15-9-3-2-8(11)4-7(9)5-12/h2-4,12H,5-6H2,1H3
InChIKeyDYELJMJAYNAECC-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate

methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate (PubChem CID 114865527) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
PubChem CID114865527
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Namemethyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(Cl)cc1CO
InChIInChI=1S/C10H11ClO3S/c1-14-10(13)6-15-9-3-2-8(11)4-7(9)5-12/h2-4,12H,5-6H2,1H3
InChIKeyDYELJMJAYNAECC-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
methyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835483
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]methanol
CID 103290841
methyl 2-[(2-amino-6-chloro-3-pyridinyl)sulfanyl]acetate
CID 156861837
methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
CID 4053646
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate (CID 114865527) is methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate is COC(=O)CSc1ccc(Cl)cc1CO.
What is the InChIKey of methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate?
The InChIKey is DYELJMJAYNAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-14-10(13)6-15-9-3-2-8(11)4-7(9)5-12/h2-4,12H,5-6H2,1H3.
What are the key properties of methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate?
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate has a molecular weight of 246.71 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 114865527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).