ethane;2-(4-sulfanylphenoxy)acetic acid

C10H14O3S — CID 69456856

IUPACethane;2-(4-sulfanylphenoxy)acetic acid
SMILESCC.O=C(O)COc1ccc(S)cc1
InChIInChI=1S/C8H8O3S.C2H6/c9-8(10)5-11-6-1-3-7(12)4-2-6;1-2/h1-4,12H,5H2,(H,9,10);1-2H3
InChIKeyJGJTWTUMICHZMM-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.46
Rot. Bonds3

About ethane;2-(4-sulfanylphenoxy)acetic acid

ethane;2-(4-sulfanylphenoxy)acetic acid (PubChem CID 69456856) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethane;2-(4-sulfanylphenoxy)acetic acid.

Molecular Properties

Compound Nameethane;2-(4-sulfanylphenoxy)acetic acid
PubChem CID69456856
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameethane;2-(4-sulfanylphenoxy)acetic acid
SMILESCC.O=C(O)COc1ccc(S)cc1
InChIInChI=1S/C8H8O3S.C2H6/c9-8(10)5-11-6-1-3-7(12)4-2-6;1-2/h1-4,12H,5H2,(H,9,10);1-2H3
InChIKeyJGJTWTUMICHZMM-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-phosphanylphenoxy)acetic acid
CID 143227716
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
chloromethane;2-phenoxyacetic acid
CID 157255542
N,N-diethyl-2-(4-sulfanylphenoxy)acetamide
CID 23092623
2-phenoxyacetic acid;titanium
CID 174896747
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
CID 170598336
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-(4-docosoxyphenoxy)acetic acid
CID 139839551

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-sulfanylphenoxy)acetic acid?
The IUPAC name of ethane;2-(4-sulfanylphenoxy)acetic acid (CID 69456856) is ethane;2-(4-sulfanylphenoxy)acetic acid.
What is the SMILES notation for ethane;2-(4-sulfanylphenoxy)acetic acid?
The canonical SMILES for ethane;2-(4-sulfanylphenoxy)acetic acid is CC.O=C(O)COc1ccc(S)cc1.
What is the InChIKey of ethane;2-(4-sulfanylphenoxy)acetic acid?
The InChIKey is JGJTWTUMICHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C2H6/c9-8(10)5-11-6-1-3-7(12)4-2-6;1-2/h1-4,12H,5H2,(H,9,10);1-2H3.
What are the key properties of ethane;2-(4-sulfanylphenoxy)acetic acid?
ethane;2-(4-sulfanylphenoxy)acetic acid has a molecular weight of 214.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-sulfanylphenoxy)acetic acid is sourced from PubChem (CID 69456856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).