CID 163574287

C7H12NO2S- — CID 163574287

IUPAC—
SMILESC=[S-](=C)C(=O)N1CC(C)(O)C1
InChIInChI=1S/C7H12NO2S/c1-7(10)4-8(5-7)6(9)11(2)3/h10H,2-5H2,1H3/q-1
InChIKeyWMIRPCXHJYYPDJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.34
Rot. Bonds

About CID 163574287

CID 163574287 (PubChem CID 163574287) has the molecular formula C7H12NO2S- and a molecular weight of 174.24 g/mol.

Molecular Properties

Compound NameCID 163574287
PubChem CID163574287
Molecular FormulaC7H12NO2S-
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name—
SMILESC=[S-](=C)C(=O)N1CC(C)(O)C1
InChIInChI=1S/C7H12NO2S/c1-7(10)4-8(5-7)6(9)11(2)3/h10H,2-5H2,1H3/q-1
InChIKeyWMIRPCXHJYYPDJ-UHFFFAOYSA-N
XLogP-0.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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azetidin-3-yl-(3-hydroxy-3-methylazetidin-1-yl)methanone
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[1-(aminomethyl)cyclopropyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107219374
3-amino-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methylbutan-1-one
CID 107219358
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CID 107214527
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
3-amino-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylpropan-1-one
CID 107219264
(3-hydroxy-3-methylazetidin-1-yl)-[3-(methylamino)cyclobutyl]methanone
CID 164651387
2-[1-(aminomethyl)cyclobutyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 107219405
2,2-di(cyclobutyl)-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 112745047
(3-hydroxy-3-methylazetidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922159

Frequently Asked Questions

What is the IUPAC name of CID 163574287?
The IUPAC name of CID 163574287 (CID 163574287) is not available.
What is the SMILES notation for CID 163574287?
The canonical SMILES for CID 163574287 is C=[S-](=C)C(=O)N1CC(C)(O)C1.
What is the InChIKey of CID 163574287?
The InChIKey is WMIRPCXHJYYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO2S/c1-7(10)4-8(5-7)6(9)11(2)3/h10H,2-5H2,1H3/q-1.
What are the key properties of CID 163574287?
CID 163574287 has a molecular weight of 174.24 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163574287 is sourced from PubChem (CID 163574287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).