1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol

C17H23NO2S — CID 44554443

IUPAC1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol
SMILESCSc1coc(C(O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H23NO2S/c1-21-16-13-20-17(18-16)15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15,19H,2-3,5,8-9,12H2,1H3
InChIKeyJTTNMWLHJDKMML-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.62
Rot. Bonds9

About 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol

1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol (PubChem CID 44554443) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol.

Molecular Properties

Compound Name1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol
PubChem CID44554443
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol
SMILESCSc1coc(C(O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H23NO2S/c1-21-16-13-20-17(18-16)15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15,19H,2-3,5,8-9,12H2,1H3
InChIKeyJTTNMWLHJDKMML-UHFFFAOYSA-N
XLogP4.62
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.62
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

1-(4-chloro-1,3-oxazol-2-yl)-7-phenylheptan-1-ol
CID 58369498
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-ol
CID 67300739
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
CID 91384708
15-phenylpentadecane-1,1-diol
CID 139927269
(2R,3R,4R,5S)-24-phenyltetracosane-1,2,3,4,5,6-hexol
CID 142718229
2-methyl-7-phenylheptan-3-ol
CID 10976646
2-hydroxy-8-phenyloctanamide
CID 66822616
(1R)-7-phenyl-1-(2H-tetrazol-5-yl)heptan-1-ol
CID 124566909
2-(8-phenyloctyl)propanedioic acid
CID 20544236
dihydroxy-methyl-(6-phenylhexyl)silane
CID 11586756
2-ethenyl-3-methyl-8-phenyloctan-1-ol
CID 129208027
1-(2,6-dimethyl-4-pyridinyl)-4-phenylbutan-1-ol
CID 107502681

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol?
The IUPAC name of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol (CID 44554443) is 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol.
What is the SMILES notation for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol?
The canonical SMILES for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol is CSc1coc(C(O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol?
The InChIKey is JTTNMWLHJDKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-21-16-13-20-17(18-16)15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,15,19H,2-3,5,8-9,12H2,1H3.
What are the key properties of 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol?
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol has a molecular weight of 305.44 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-1-ol is sourced from PubChem (CID 44554443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).