1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol

C19H38F2OS2 — CID 19710814

IUPAC1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C19H38F2OS2/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyVBIUGDRBQXAZOM-UHFFFAOYSA-N
MW384.64 g/mol
LogP6.43
Rot. Bonds16

About 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol

1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol (PubChem CID 19710814) has the molecular formula C19H38F2OS2 and a molecular weight of 384.64 g/mol. Its IUPAC name is 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol
PubChem CID19710814
Molecular FormulaC19H38F2OS2
Molecular Weight384.64 g/mol
Exact Mass384.23
IUPAC Name1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol
SMILESCCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCC
InChIInChI=1S/C19H38F2OS2/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyVBIUGDRBQXAZOM-UHFFFAOYSA-N
XLogP6.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol (CID 19710814) is 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol is CCCCC(F)CC(C)SCC(O)CSC(C)CC(F)CCCC.
What is the InChIKey of 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
The InChIKey is VBIUGDRBQXAZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F2OS2/c1-5-7-9-17(20)11-15(3)23-13-19(22)14-24-16(4)12-18(21)10-8-6-2/h15-19,22H,5-14H2,1-4H3.
What are the key properties of 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol?
1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol has a molecular weight of 384.64 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 19710814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).