ethane;S-(2-hydroxyphenyl) methanethioate;propane

C12H20O2S — CID 143333899

IUPACethane;S-(2-hydroxyphenyl) methanethioate;propane
SMILESCC.CCC.O=CSc1ccccc1O
InChIInChI=1S/C7H6O2S.C3H8.C2H6/c8-5-10-7-4-2-1-3-6(7)9;1-3-2;1-2/h1-5,9H;3H2,1-2H3;1-2H3
InChIKeyDPBPSBAKSPVFOJ-UHFFFAOYSA-N
MW228.36 g/mol
LogP4.12
Rot. Bonds2

About ethane;S-(2-hydroxyphenyl) methanethioate;propane

ethane;S-(2-hydroxyphenyl) methanethioate;propane (PubChem CID 143333899) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethane;S-(2-hydroxyphenyl) methanethioate;propane.

Molecular Properties

Compound Nameethane;S-(2-hydroxyphenyl) methanethioate;propane
PubChem CID143333899
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethane;S-(2-hydroxyphenyl) methanethioate;propane
SMILESCC.CCC.O=CSc1ccccc1O
InChIInChI=1S/C7H6O2S.C3H8.C2H6/c8-5-10-7-4-2-1-3-6(7)9;1-3-2;1-2/h1-5,9H;3H2,1-2H3;1-2H3
InChIKeyDPBPSBAKSPVFOJ-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-ethoxysulfanylphenol
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methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
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2-(triethylsilylmethylsulfanyl)phenol
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2-pent-1-en-3-ylphenol
CID 13031544
benzaldehyde;ethane;propane
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cobalt;bis(2-methylsulfanylphenol);dihydrate
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2-tetracosylsulfanylphenol
CID 139712021
ethane;naphthalene-1,5-diol;propane
CID 161367010
2-methylsulfanylphenol;naphthalene
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2-[(2-hydroxyphenyl)sulfanyl-dimethylstannyl]sulfanylphenol
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Frequently Asked Questions

What is the IUPAC name of ethane;S-(2-hydroxyphenyl) methanethioate;propane?
The IUPAC name of ethane;S-(2-hydroxyphenyl) methanethioate;propane (CID 143333899) is ethane;S-(2-hydroxyphenyl) methanethioate;propane.
What is the SMILES notation for ethane;S-(2-hydroxyphenyl) methanethioate;propane?
The canonical SMILES for ethane;S-(2-hydroxyphenyl) methanethioate;propane is CC.CCC.O=CSc1ccccc1O.
What is the InChIKey of ethane;S-(2-hydroxyphenyl) methanethioate;propane?
The InChIKey is DPBPSBAKSPVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.C3H8.C2H6/c8-5-10-7-4-2-1-3-6(7)9;1-3-2;1-2/h1-5,9H;3H2,1-2H3;1-2H3.
What are the key properties of ethane;S-(2-hydroxyphenyl) methanethioate;propane?
ethane;S-(2-hydroxyphenyl) methanethioate;propane has a molecular weight of 228.36 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(2-hydroxyphenyl) methanethioate;propane is sourced from PubChem (CID 143333899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).