N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide

C15H17NO2S — CID 111595874

IUPACN-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCC1(O)CCSCC1
InChIInChI=1S/C15H17NO2S/c17-14(7-6-13-4-2-1-3-5-13)16-12-15(18)8-10-19-11-9-15/h1-5,18H,8-12H2,(H,16,17)
InChIKeyDSSMLASNNIJTCQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.41
Rot. Bonds2

About N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide

N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide (PubChem CID 111595874) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
PubChem CID111595874
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCC1(O)CCSCC1
InChIInChI=1S/C15H17NO2S/c17-14(7-6-13-4-2-1-3-5-13)16-12-15(18)8-10-19-11-9-15/h1-5,18H,8-12H2,(H,16,17)
InChIKeyDSSMLASNNIJTCQ-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide (CID 111595874) is N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide?
The InChIKey is DSSMLASNNIJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-14(7-6-13-4-2-1-3-5-13)16-12-15(18)8-10-19-11-9-15/h1-5,18H,8-12H2,(H,16,17).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide?
N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide has a molecular weight of 275.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 111595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).