N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide

C14H19NO3S — CID 79039200

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1(O)CCOCC1
InChIInChI=1S/C14H19NO3S/c16-13(10-19-12-4-2-1-3-5-12)15-11-14(17)6-8-18-9-7-14/h1-5,17H,6-11H2,(H,15,16)
InChIKeyTXRVRTWDJMHBBF-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.44
Rot. Bonds5

About N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide

N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide (PubChem CID 79039200) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
PubChem CID79039200
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCC1(O)CCOCC1
InChIInChI=1S/C14H19NO3S/c16-13(10-19-12-4-2-1-3-5-12)15-11-14(17)6-8-18-9-7-14/h1-5,17H,6-11H2,(H,15,16)
InChIKeyTXRVRTWDJMHBBF-UHFFFAOYSA-N
XLogP1.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
CID 115456171
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 81130040
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
N-[(4-hydroxyoxan-4-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 56765194
N-[(4-hydroxyoxan-4-yl)methyl]-2-indol-1-ylacetamide
CID 71989531
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79039019
N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 47057294

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide (CID 79039200) is N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is TXRVRTWDJMHBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-13(10-19-12-4-2-1-3-5-12)15-11-14(17)6-8-18-9-7-14/h1-5,17H,6-11H2,(H,15,16).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide?
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 281.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 79039200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).