3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide

C13H17NO3S — CID 113347322

IUPAC3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(O)cc(O)c2)CCCS1
InChIInChI=1S/C13H17NO3S/c1-13(3-2-4-18-13)8-14-12(17)9-5-10(15)7-11(16)6-9/h5-7,15-16H,2-4,8H2,1H3,(H,14,17)
InChIKeyHTLZHOHTXRFVOY-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.11
Rot. Bonds3

About 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide

3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide (PubChem CID 113347322) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
PubChem CID113347322
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(O)cc(O)c2)CCCS1
InChIInChI=1S/C13H17NO3S/c1-13(3-2-4-18-13)8-14-12(17)9-5-10(15)7-11(16)6-9/h5-7,15-16H,2-4,8H2,1H3,(H,14,17)
InChIKeyHTLZHOHTXRFVOY-UHFFFAOYSA-N
XLogP2.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
3,5-dihydroxy-N-[(1-methylcyclopropyl)methyl]benzamide
CID 104939117
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3,5-dihydroxy-N-[(1-methylcyclohexyl)methyl]benzamide
CID 104939154
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
6-methyl-N-[(2-methylthiolan-2-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103757770

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The IUPAC name of 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide (CID 113347322) is 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The canonical SMILES for 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide is CC1(CNC(=O)c2cc(O)cc(O)c2)CCCS1.
What is the InChIKey of 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The InChIKey is HTLZHOHTXRFVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(3-2-4-18-13)8-14-12(17)9-5-10(15)7-11(16)6-9/h5-7,15-16H,2-4,8H2,1H3,(H,14,17).
What are the key properties of 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide?
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide has a molecular weight of 267.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 113347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).