O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate

C11H13NO2S2 — CID 10848620

IUPACO-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
SMILESCCOC(=S)SC/C(=N/O)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c1-2-14-11(15)16-8-10(12-13)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/b12-10-
InChIKeyBVRWCEBLSAMPPT-BENRWUELSA-N
MW255.36 g/mol
LogP2.92
Rot. Bonds4

About O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate

O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate (PubChem CID 10848620) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
PubChem CID10848620
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC NameO-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
SMILESCCOC(=S)SC/C(=N/O)c1ccccc1
InChIInChI=1S/C11H13NO2S2/c1-2-14-11(15)16-8-10(12-13)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/b12-10-
InChIKeyBVRWCEBLSAMPPT-BENRWUELSA-N
XLogP2.92
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
4,5-bis[(2-hydroxyimino-2-phenylethyl)sulfanyl]-1,3-dithiole-2-thione
CID 5221166
O-ethyl tritylsulfanylmethanethioate
CID 14898269
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
CID 134863341
CID 134863341
(NZ)-N-(2-chloro-1-phenylethylidene)hydroxylamine
CID 139192653
O-ethyl 2-methylbenzenecarbothioate
CID 54521413

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate (CID 10848620) is O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate is CCOC(=S)SC/C(=N/O)c1ccccc1.
What is the InChIKey of O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate?
The InChIKey is BVRWCEBLSAMPPT-BENRWUELSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-14-11(15)16-8-10(12-13)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/b12-10-.
What are the key properties of O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate?
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate has a molecular weight of 255.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate is sourced from PubChem (CID 10848620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).