(2S)-2-ethylazetidine-1-carbothioic S-acid

C6H11NOS — CID 88826747

IUPAC(2S)-2-ethylazetidine-1-carbothioic S-acid
SMILESCC[C@H]1CCN1C(=O)S
InChIInChI=1S/C6H11NOS/c1-2-5-3-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyWDDFBQIMYHBYHI-YFKPBYRVSA-N
MW145.23 g/mol
LogP1.52
Rot. Bonds1

About (2S)-2-ethylazetidine-1-carbothioic S-acid

(2S)-2-ethylazetidine-1-carbothioic S-acid (PubChem CID 88826747) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is (2S)-2-ethylazetidine-1-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-2-ethylazetidine-1-carbothioic S-acid
PubChem CID88826747
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name(2S)-2-ethylazetidine-1-carbothioic S-acid
SMILESCC[C@H]1CCN1C(=O)S
InChIInChI=1S/C6H11NOS/c1-2-5-3-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyWDDFBQIMYHBYHI-YFKPBYRVSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethylazetidine-1-carboxamide
CID 176980111
2-ethyl-N-methylazetidine-1-carbothioamide
CID 131084443
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
2-ethyl-1-hydroxyazetidine
CID 172860599
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
(2S)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 61165533
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethylazetidine-1-carbothioic S-acid?
The IUPAC name of (2S)-2-ethylazetidine-1-carbothioic S-acid (CID 88826747) is (2S)-2-ethylazetidine-1-carbothioic S-acid.
What is the SMILES notation for (2S)-2-ethylazetidine-1-carbothioic S-acid?
The canonical SMILES for (2S)-2-ethylazetidine-1-carbothioic S-acid is CC[C@H]1CCN1C(=O)S.
What is the InChIKey of (2S)-2-ethylazetidine-1-carbothioic S-acid?
The InChIKey is WDDFBQIMYHBYHI-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NOS/c1-2-5-3-4-7(5)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-ethylazetidine-1-carbothioic S-acid?
(2S)-2-ethylazetidine-1-carbothioic S-acid has a molecular weight of 145.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethylazetidine-1-carbothioic S-acid is sourced from PubChem (CID 88826747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).