4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide

C16H23NO3S — CID 78817984

IUPAC4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
SMILESCSc1ccc(C(=O)NCCCOCC2CCCO2)cc1
InChIInChI=1S/C16H23NO3S/c1-21-15-7-5-13(6-8-15)16(18)17-9-3-10-19-12-14-4-2-11-20-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyVKTHKMRGMZENLC-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.72
Rot. Bonds8

About 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide

4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide (PubChem CID 78817984) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
PubChem CID78817984
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
SMILESCSc1ccc(C(=O)NCCCOCC2CCCO2)cc1
InChIInChI=1S/C16H23NO3S/c1-21-15-7-5-13(6-8-15)16(18)17-9-3-10-19-12-14-4-2-11-20-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyVKTHKMRGMZENLC-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
4-methylsulfanyl-N-[3-[(2S)-oxan-2-yl]propyl]benzamide
CID 97306681
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
3-methoxy-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000631
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61276101
2-fluoro-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 79791073
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61378454
2-(2-methylphenyl)-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]acetamide
CID 94421971
2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103854604
2-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide;hydrochloride
CID 119943995
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407737

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide (CID 78817984) is 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide is CSc1ccc(C(=O)NCCCOCC2CCCO2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
The InChIKey is VKTHKMRGMZENLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-21-15-7-5-13(6-8-15)16(18)17-9-3-10-19-12-14-4-2-11-20-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18).
What are the key properties of 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide?
4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide has a molecular weight of 309.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide is sourced from PubChem (CID 78817984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).