cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol

C18H33F3O2S — CID 135337464

IUPACcis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol
SMILESC[C@@H]1CCCCCCCCC[C@H](O)CC(SCC(F)(F)F)CCO1
InChIInChI=1S/C18H33F3O2S/c1-15-9-7-5-3-2-4-6-8-10-16(22)13-17(11-12-23-15)24-14-18(19,20)21/h15-17,22H,2-14H2,1H3/t15-,16+,17?/m1/s1
InChIKeyVQNQPPBFAAZHQN-GARXDOFDSA-N
MW370.52 g/mol
LogP5.72
Rot. Bonds2

About cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol

cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol (PubChem CID 135337464) has the molecular formula C18H33F3O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol.

Molecular Properties

Compound Namecis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol
PubChem CID135337464
Molecular FormulaC18H33F3O2S
Molecular Weight370.52 g/mol
Exact Mass370.22
IUPAC Namecis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol
SMILESC[C@@H]1CCCCCCCCC[C@H](O)CC(SCC(F)(F)F)CCO1
InChIInChI=1S/C18H33F3O2S/c1-15-9-7-5-3-2-4-6-8-10-16(22)13-17(11-12-23-15)24-14-18(19,20)21/h15-17,22H,2-14H2,1H3/t15-,16+,17?/m1/s1
InChIKeyVQNQPPBFAAZHQN-GARXDOFDSA-N
XLogP5.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol?
The IUPAC name of cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol (CID 135337464) is cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol.
What is the SMILES notation for cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol?
The canonical SMILES for cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol is C[C@@H]1CCCCCCCCC[C@H](O)CC(SCC(F)(F)F)CCO1.
What is the InChIKey of cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol?
The InChIKey is VQNQPPBFAAZHQN-GARXDOFDSA-N. The full InChI is InChI=1S/C18H33F3O2S/c1-15-9-7-5-3-2-4-6-8-10-16(22)13-17(11-12-23-15)24-14-18(19,20)21/h15-17,22H,2-14H2,1H3/t15-,16+,17?/m1/s1.
What are the key properties of cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol?
cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol has a molecular weight of 370.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6S,16R)-16-methyl-4-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecan-6-ol is sourced from PubChem (CID 135337464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).