N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide

C10H19NO2S — CID 104981247

IUPACN-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H19NO2S/c1-3-8(7-12)11-9(13)10(2)5-4-6-14-10/h8,12H,3-7H2,1-2H3,(H,11,13)/t8-,10?/m0/s1
InChIKeyCXJKDNNRBIWQJM-PEHGTWAWSA-N
MW217.33 g/mol
LogP1.16
Rot. Bonds4

About N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide (PubChem CID 104981247) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
PubChem CID104981247
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H19NO2S/c1-3-8(7-12)11-9(13)10(2)5-4-6-14-10/h8,12H,3-7H2,1-2H3,(H,11,13)/t8-,10?/m0/s1
InChIKeyCXJKDNNRBIWQJM-PEHGTWAWSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide (CID 104981247) is N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide is CC[C@@H](CO)NC(=O)C1(C)CCCS1.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide?
The InChIKey is CXJKDNNRBIWQJM-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-8(7-12)11-9(13)10(2)5-4-6-14-10/h8,12H,3-7H2,1-2H3,(H,11,13)/t8-,10?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide has a molecular weight of 217.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 104981247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).