N-(4-methyloxan-4-yl)-4-sulfanylbenzamide

C13H17NO2S — CID 107035610

IUPACN-(4-methyloxan-4-yl)-4-sulfanylbenzamide
SMILESCC1(NC(=O)c2ccc(S)cc2)CCOCC1
InChIInChI=1S/C13H17NO2S/c1-13(6-8-16-9-7-13)14-12(15)10-2-4-11(17)5-3-10/h2-5,17H,6-9H2,1H3,(H,14,15)
InChIKeyKVRVKJASHNUSHW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.27
Rot. Bonds2

About N-(4-methyloxan-4-yl)-4-sulfanylbenzamide

N-(4-methyloxan-4-yl)-4-sulfanylbenzamide (PubChem CID 107035610) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(4-methyloxan-4-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methyloxan-4-yl)-4-sulfanylbenzamide
PubChem CID107035610
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(4-methyloxan-4-yl)-4-sulfanylbenzamide
SMILESCC1(NC(=O)c2ccc(S)cc2)CCOCC1
InChIInChI=1S/C13H17NO2S/c1-13(6-8-16-9-7-13)14-12(15)10-2-4-11(17)5-3-10/h2-5,17H,6-9H2,1H3,(H,14,15)
InChIKeyKVRVKJASHNUSHW-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyloxan-4-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(4-methyloxan-4-yl)-4-sulfanylbenzamide (CID 107035610) is N-(4-methyloxan-4-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(4-methyloxan-4-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(4-methyloxan-4-yl)-4-sulfanylbenzamide is CC1(NC(=O)c2ccc(S)cc2)CCOCC1.
What is the InChIKey of N-(4-methyloxan-4-yl)-4-sulfanylbenzamide?
The InChIKey is KVRVKJASHNUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(6-8-16-9-7-13)14-12(15)10-2-4-11(17)5-3-10/h2-5,17H,6-9H2,1H3,(H,14,15).
What are the key properties of N-(4-methyloxan-4-yl)-4-sulfanylbenzamide?
N-(4-methyloxan-4-yl)-4-sulfanylbenzamide has a molecular weight of 251.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyloxan-4-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 107035610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).