ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol

C13H20O2S2 — CID 143979116

IUPACethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol
SMILESCC(C)c1ccc(CS)cc1.CCOC(=O)S
InChIInChI=1S/C10H14S.C3H6O2S/c1-8(2)10-5-3-9(7-11)4-6-10;1-2-5-3(4)6/h3-6,8,11H,7H2,1-2H3;2H2,1H3,(H,4,6)
InChIKeyFKSIRACJROOSAW-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.31
Rot. Bonds3

About ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol

ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol (PubChem CID 143979116) has the molecular formula C13H20O2S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol.

Molecular Properties

Compound Nameethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol
PubChem CID143979116
Molecular FormulaC13H20O2S2
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Nameethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol
SMILESCC(C)c1ccc(CS)cc1.CCOC(=O)S
InChIInChI=1S/C10H14S.C3H6O2S/c1-8(2)10-5-3-9(7-11)4-6-10;1-2-5-3(4)6/h3-6,8,11H,7H2,1-2H3;2H2,1H3,(H,4,6)
InChIKeyFKSIRACJROOSAW-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
CID 113420097
ethyl 2-fluoro-2-(4-propan-2-ylphenoxy)acetate
CID 79356641
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568

Frequently Asked Questions

What is the IUPAC name of ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol?
The IUPAC name of ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol (CID 143979116) is ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol.
What is the SMILES notation for ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol?
The canonical SMILES for ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol is CC(C)c1ccc(CS)cc1.CCOC(=O)S.
What is the InChIKey of ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol?
The InChIKey is FKSIRACJROOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.C3H6O2S/c1-8(2)10-5-3-9(7-11)4-6-10;1-2-5-3(4)6/h3-6,8,11H,7H2,1-2H3;2H2,1H3,(H,4,6).
What are the key properties of ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol?
ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol has a molecular weight of 272.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol is sourced from PubChem (CID 143979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).