O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate

C12H10O2S2 — CID 173450161

IUPACO-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
SMILESOc1ccc(C(=S)OCc2cccs2)cc1
InChIInChI=1S/C12H10O2S2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7,13H,8H2
InChIKeyYQLGEEHBUPKKAY-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.35
Rot. Bonds3

About O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate

O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate (PubChem CID 173450161) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameO-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
PubChem CID173450161
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC NameO-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
SMILESOc1ccc(C(=S)OCc2cccs2)cc1
InChIInChI=1S/C12H10O2S2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7,13H,8H2
InChIKeyYQLGEEHBUPKKAY-UHFFFAOYSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
2-(methoxymethyl)thiophene
CID 10240820
4-(thiophen-2-ylmethyl)phenol
CID 605440
thiophen-2-ylmethyl 2,5-dihydroxybenzoate
CID 172638963
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
N-(thiophen-2-ylmethoxy)benzamide
CID 21191380
3-(thiophen-2-ylmethoxymethyl)benzenecarbothioamide
CID 54966964
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
N'-[1-(4-hydroxyphenyl)ethenyl]-2-thiophen-2-ylacetohydrazide
CID 4623836

Frequently Asked Questions

What is the IUPAC name of O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate?
The IUPAC name of O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate (CID 173450161) is O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate.
What is the SMILES notation for O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate?
The canonical SMILES for O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate is Oc1ccc(C(=S)OCc2cccs2)cc1.
What is the InChIKey of O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate?
The InChIKey is YQLGEEHBUPKKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7,13H,8H2.
What are the key properties of O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate?
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate has a molecular weight of 250.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate is sourced from PubChem (CID 173450161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).