(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane

C14H23NOS — CID 142869456

IUPAC(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane
SMILESCCC.CCO/N=C(\CS)c1cccc(C)c1
InChIInChI=1S/C11H15NOS.C3H8/c1-3-13-12-11(8-14)10-6-4-5-9(2)7-10;1-3-2/h4-7,14H,3,8H2,1-2H3;3H2,1-2H3/b12-11+;
InChIKeyQQYLPTDUMFCYRA-CALJPSDSSA-N
MW253.41 g/mol
LogP4.08
Rot. Bonds4

About (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane

(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane (PubChem CID 142869456) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane.

Molecular Properties

Compound Name(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane
PubChem CID142869456
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane
SMILESCCC.CCO/N=C(\CS)c1cccc(C)c1
InChIInChI=1S/C11H15NOS.C3H8/c1-3-13-12-11(8-14)10-6-4-5-9(2)7-10;1-3-2/h4-7,14H,3,8H2,1-2H3;3H2,1-2H3/b12-11+;
InChIKeyQQYLPTDUMFCYRA-CALJPSDSSA-N
XLogP4.08
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane?
The IUPAC name of (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane (CID 142869456) is (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane.
What is the SMILES notation for (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane?
The canonical SMILES for (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane is CCC.CCO/N=C(\CS)c1cccc(C)c1.
What is the InChIKey of (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane?
The InChIKey is QQYLPTDUMFCYRA-CALJPSDSSA-N. The full InChI is InChI=1S/C11H15NOS.C3H8/c1-3-13-12-11(8-14)10-6-4-5-9(2)7-10;1-3-2/h4-7,14H,3,8H2,1-2H3;3H2,1-2H3/b12-11+;.
What are the key properties of (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane?
(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane has a molecular weight of 253.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane is sourced from PubChem (CID 142869456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).