N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide

C12H15NO3S — CID 107023717

IUPACN-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
SMILESO=C(NCC1COCCO1)c1cccc(S)c1
InChIInChI=1S/C12H15NO3S/c14-12(9-2-1-3-11(17)6-9)13-7-10-8-15-4-5-16-10/h1-3,6,10,17H,4-5,7-8H2,(H,13,14)
InChIKeyVRJZJNZMBJUUSL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide

N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide (PubChem CID 107023717) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
PubChem CID107023717
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
SMILESO=C(NCC1COCCO1)c1cccc(S)c1
InChIInChI=1S/C12H15NO3S/c14-12(9-2-1-3-11(17)6-9)13-7-10-8-15-4-5-16-10/h1-3,6,10,17H,4-5,7-8H2,(H,13,14)
InChIKeyVRJZJNZMBJUUSL-UHFFFAOYSA-N
XLogP1.12
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
CID 114130501
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(furan-3-ylmethylsulfamoyl)benzamide
CID 97193975

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide (CID 107023717) is N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide is O=C(NCC1COCCO1)c1cccc(S)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide?
The InChIKey is VRJZJNZMBJUUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(9-2-1-3-11(17)6-9)13-7-10-8-15-4-5-16-10/h1-3,6,10,17H,4-5,7-8H2,(H,13,14).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide?
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide has a molecular weight of 253.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide is sourced from PubChem (CID 107023717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).