(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol

C16H30OS3 — CID 100992275

IUPAC(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol
SMILESCC12CCCSCC(CO)(CSCCC1)CSCCC2
InChIInChI=1S/C16H30OS3/c1-15-5-2-8-18-12-16(11-17,13-19-9-3-6-15)14-20-10-4-7-15/h17H,2-14H2,1H3
InChIKeyQWRACVOFGBMZID-UHFFFAOYSA-N
MW334.62 g/mol
LogP4.54
Rot. Bonds1

About (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol

(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol (PubChem CID 100992275) has the molecular formula C16H30OS3 and a molecular weight of 334.62 g/mol. Its IUPAC name is (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol.

Molecular Properties

Compound Name(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol
PubChem CID100992275
Molecular FormulaC16H30OS3
Molecular Weight334.62 g/mol
Exact Mass334.15
IUPAC Name(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol
SMILESCC12CCCSCC(CO)(CSCCC1)CSCCC2
InChIInChI=1S/C16H30OS3/c1-15-5-2-8-18-12-16(11-17,13-19-9-3-6-15)14-20-10-4-7-15/h17H,2-14H2,1H3
InChIKeyQWRACVOFGBMZID-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol?
The IUPAC name of (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol (CID 100992275) is (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol.
What is the SMILES notation for (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol?
The canonical SMILES for (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol is CC12CCCSCC(CO)(CSCCC1)CSCCC2.
What is the InChIKey of (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol?
The InChIKey is QWRACVOFGBMZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS3/c1-15-5-2-8-18-12-16(11-17,13-19-9-3-6-15)14-20-10-4-7-15/h17H,2-14H2,1H3.
What are the key properties of (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol?
(7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol has a molecular weight of 334.62 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3,11,14-trithiabicyclo[5.5.5]heptadecan-1-yl)methanol is sourced from PubChem (CID 100992275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).