N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide

C7H15NOS — CID 102391134

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide
SMILESCC(=S)N[C@H](CO)C(C)C
InChIInChI=1S/C7H15NOS/c1-5(2)7(4-9)8-6(3)10/h5,7,9H,4H2,1-3H3,(H,8,10)/t7-/m1/s1
InChIKeyWNVLEIIIGTWFHA-SSDOTTSWSA-N
MW161.27 g/mol
LogP0.94
Rot. Bonds3

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide (PubChem CID 102391134) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide
PubChem CID102391134
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide
SMILESCC(=S)N[C@H](CO)C(C)C
InChIInChI=1S/C7H15NOS/c1-5(2)7(4-9)8-6(3)10/h5,7,9H,4H2,1-3H3,(H,8,10)/t7-/m1/s1
InChIKeyWNVLEIIIGTWFHA-SSDOTTSWSA-N
XLogP0.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide (CID 102391134) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide is CC(=S)N[C@H](CO)C(C)C.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide?
The InChIKey is WNVLEIIIGTWFHA-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H15NOS/c1-5(2)7(4-9)8-6(3)10/h5,7,9H,4H2,1-3H3,(H,8,10)/t7-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide has a molecular weight of 161.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]ethanethioamide is sourced from PubChem (CID 102391134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).