2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol

C24H44O3S — CID 59671928

IUPAC2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(CO)Sc1ccco1
InChIInChI=1S/C24H44O3S/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-16-24(5,26)22(18-25)28-23-15-9-17-27-23/h9,15,17,19-22,25-26H,6-8,10-14,16,18H2,1-5H3
InChIKeyVKPDKFRWNFCAQA-UHFFFAOYSA-N
MW412.68 g/mol
LogP6.92
Rot. Bonds16

About 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol

2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol (PubChem CID 59671928) has the molecular formula C24H44O3S and a molecular weight of 412.68 g/mol. Its IUPAC name is 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol.

Molecular Properties

Compound Name2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol
PubChem CID59671928
Molecular FormulaC24H44O3S
Molecular Weight412.68 g/mol
Exact Mass412.30
IUPAC Name2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(CO)Sc1ccco1
InChIInChI=1S/C24H44O3S/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-16-24(5,26)22(18-25)28-23-15-9-17-27-23/h9,15,17,19-22,25-26H,6-8,10-14,16,18H2,1-5H3
InChIKeyVKPDKFRWNFCAQA-UHFFFAOYSA-N
XLogP6.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol?
The IUPAC name of 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol (CID 59671928) is 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol.
What is the SMILES notation for 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol?
The canonical SMILES for 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol is CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(CO)Sc1ccco1.
What is the InChIKey of 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol?
The InChIKey is VKPDKFRWNFCAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3S/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-16-24(5,26)22(18-25)28-23-15-9-17-27-23/h9,15,17,19-22,25-26H,6-8,10-14,16,18H2,1-5H3.
What are the key properties of 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol?
2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol has a molecular weight of 412.68 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylsulfanyl)-3,7,11,15-tetramethylhexadecane-1,3-diol is sourced from PubChem (CID 59671928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).