ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol

C16H30O3S — CID 153350935

IUPACethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol
SMILESC.CC(C)(C)S.CCOC=O.CCc1ccccc1O
InChIInChI=1S/C8H10O.C4H10S.C3H6O2.CH4/c1-2-7-5-3-4-6-8(7)9;1-4(2,3)5;1-2-5-3-4;/h3-6,9H,2H2,1H3;5H,1-3H3;3H,2H2,1H3;1H4
InChIKeyZZWPAOGOWLVZAZ-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.48
Rot. Bonds3

About ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol

ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol (PubChem CID 153350935) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol.

Molecular Properties

Compound Nameethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol
PubChem CID153350935
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Nameethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol
SMILESC.CC(C)(C)S.CCOC=O.CCc1ccccc1O
InChIInChI=1S/C8H10O.C4H10S.C3H6O2.CH4/c1-2-7-5-3-4-6-8(7)9;1-4(2,3)5;1-2-5-3-4;/h3-6,9H,2H2,1H3;5H,1-3H3;3H,2H2,1H3;1H4
InChIKeyZZWPAOGOWLVZAZ-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol?
The IUPAC name of ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol (CID 153350935) is ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol.
What is the SMILES notation for ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol?
The canonical SMILES for ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol is C.CC(C)(C)S.CCOC=O.CCc1ccccc1O.
What is the InChIKey of ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol?
The InChIKey is ZZWPAOGOWLVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C4H10S.C3H6O2.CH4/c1-2-7-5-3-4-6-8(7)9;1-4(2,3)5;1-2-5-3-4;/h3-6,9H,2H2,1H3;5H,1-3H3;3H,2H2,1H3;1H4.
What are the key properties of ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol?
ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol has a molecular weight of 302.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol is sourced from PubChem (CID 153350935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).