N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide

C13H17NO2S — CID 107031679

IUPACN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1ccccc1S
InChIInChI=1S/C13H17NO2S/c1-14(8-9-6-10(15)7-9)13(16)11-4-2-3-5-12(11)17/h2-5,9-10,15,17H,6-8H2,1H3
InChIKeyJHACILYSYRLTEG-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.82
Rot. Bonds3

About N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide

N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide (PubChem CID 107031679) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
PubChem CID107031679
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1ccccc1S
InChIInChI=1S/C13H17NO2S/c1-14(8-9-6-10(15)7-9)13(16)11-4-2-3-5-12(11)17/h2-5,9-10,15,17H,6-8H2,1H3
InChIKeyJHACILYSYRLTEG-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-2-sulfanylbenzamide
CID 107028256
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
N-[(3-hydroxycyclobutyl)methyl]-N-methylpyridazine-4-carboxamide
CID 104671170
N-(2-amino-2-oxoethyl)-N-methyl-2-sulfanylbenzamide
CID 107022665
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936858
2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 102808059
2-amino-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-4-phenylbutanamide
CID 114928737
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
CID 82771799
3-amino-N-[(3-hydroxycyclobutyl)methyl]-N-methylpyridine-2-carboxamide
CID 104742495
N-(cyclopropylmethyl)-N-methyl-2-(propan-2-ylamino)benzamide
CID 55177665
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
N-cyclopropyl-N-propyl-2-sulfanylbenzamide
CID 107022431

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide (CID 107031679) is N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide is CN(CC1CC(O)C1)C(=O)c1ccccc1S.
What is the InChIKey of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide?
The InChIKey is JHACILYSYRLTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14(8-9-6-10(15)7-9)13(16)11-4-2-3-5-12(11)17/h2-5,9-10,15,17H,6-8H2,1H3.
What are the key properties of N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide?
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide has a molecular weight of 251.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide is sourced from PubChem (CID 107031679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).