acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one

C26H37NO3S — CID 142259313

IUPACacetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
SMILESC#C.CCCCCCCCOc1nc(SCCCCCc2ccccc2)c(C)c(=O)o1
InChIInChI=1S/C24H35NO3S.C2H2/c1-3-4-5-6-7-13-18-27-24-25-22(20(2)23(26)28-24)29-19-14-9-12-17-21-15-10-8-11-16-21;1-2/h8,10-11,15-16H,3-7,9,12-14,17-19H2,1-2H3;1-2H
InChIKeySIHMKRLTFBHOGP-UHFFFAOYSA-N
MW443.65 g/mol
LogP6.84
Rot. Bonds15

About acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one

acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one (PubChem CID 142259313) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one.

Molecular Properties

Compound Nameacetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
PubChem CID142259313
Molecular FormulaC26H37NO3S
Molecular Weight443.65 g/mol
Exact Mass443.25
IUPAC Nameacetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
SMILESC#C.CCCCCCCCOc1nc(SCCCCCc2ccccc2)c(C)c(=O)o1
InChIInChI=1S/C24H35NO3S.C2H2/c1-3-4-5-6-7-13-18-27-24-25-22(20(2)23(26)28-24)29-19-14-9-12-17-21-15-10-8-11-16-21;1-2/h8,10-11,15-16H,3-7,9,12-14,17-19H2,1-2H3;1-2H
InChIKeySIHMKRLTFBHOGP-UHFFFAOYSA-N
XLogP6.84
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
CID 142259314
5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one
CID 142259326
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
acetylene;dodecylbenzene;ethane
CID 91021097
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one?
The IUPAC name of acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one (CID 142259313) is acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one.
What is the SMILES notation for acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one?
The canonical SMILES for acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one is C#C.CCCCCCCCOc1nc(SCCCCCc2ccccc2)c(C)c(=O)o1.
What is the InChIKey of acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one?
The InChIKey is SIHMKRLTFBHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S.C2H2/c1-3-4-5-6-7-13-18-27-24-25-22(20(2)23(26)28-24)29-19-14-9-12-17-21-15-10-8-11-16-21;1-2/h8,10-11,15-16H,3-7,9,12-14,17-19H2,1-2H3;1-2H.
What are the key properties of acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one?
acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one has a molecular weight of 443.65 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one is sourced from PubChem (CID 142259313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).