2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol

C22H46O2S — CID 59671971

IUPAC2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol
SMILESCCSC(CO)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H46O2S/c1-7-25-21(17-23)22(6,24)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h18-21,23-24H,7-17H2,1-6H3
InChIKeyNTOBHPPNQNYXGQ-UHFFFAOYSA-N
MW374.68 g/mol
LogP6.29
Rot. Bonds16

About 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol

2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol (PubChem CID 59671971) has the molecular formula C22H46O2S and a molecular weight of 374.68 g/mol. Its IUPAC name is 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol.

Molecular Properties

Compound Name2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol
PubChem CID59671971
Molecular FormulaC22H46O2S
Molecular Weight374.68 g/mol
Exact Mass374.32
IUPAC Name2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol
SMILESCCSC(CO)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H46O2S/c1-7-25-21(17-23)22(6,24)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h18-21,23-24H,7-17H2,1-6H3
InChIKeyNTOBHPPNQNYXGQ-UHFFFAOYSA-N
XLogP6.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol?
The IUPAC name of 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol (CID 59671971) is 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol.
What is the SMILES notation for 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol?
The canonical SMILES for 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol is CCSC(CO)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol?
The InChIKey is NTOBHPPNQNYXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2S/c1-7-25-21(17-23)22(6,24)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h18-21,23-24H,7-17H2,1-6H3.
What are the key properties of 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol?
2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol has a molecular weight of 374.68 g/mol, XLogP of 6.29, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol is sourced from PubChem (CID 59671971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).