5-methylspiro[1,3-dithiane-2,2'-adamantane]

C14H22S2 — CID 89114753

IUPAC5-methylspiro[1,3-dithiane-2,2'-adamantane]
SMILESCC1CSC2(SC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H22S2/c1-9-7-15-14(16-8-9)12-3-10-2-11(5-12)6-13(14)4-10/h9-13H,2-8H2,1H3
InChIKeyZGLYFOLYVSFLPU-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.25
Rot. Bonds

About 5-methylspiro[1,3-dithiane-2,2'-adamantane]

5-methylspiro[1,3-dithiane-2,2'-adamantane] (PubChem CID 89114753) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 5-methylspiro[1,3-dithiane-2,2'-adamantane].

Molecular Properties

Compound Name5-methylspiro[1,3-dithiane-2,2'-adamantane]
PubChem CID89114753
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name5-methylspiro[1,3-dithiane-2,2'-adamantane]
SMILESCC1CSC2(SC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H22S2/c1-9-7-15-14(16-8-9)12-3-10-2-11(5-12)6-13(14)4-10/h9-13H,2-8H2,1H3
InChIKeyZGLYFOLYVSFLPU-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[1,3-dithiane-2,2'-adamantane]?
The IUPAC name of 5-methylspiro[1,3-dithiane-2,2'-adamantane] (CID 89114753) is 5-methylspiro[1,3-dithiane-2,2'-adamantane].
What is the SMILES notation for 5-methylspiro[1,3-dithiane-2,2'-adamantane]?
The canonical SMILES for 5-methylspiro[1,3-dithiane-2,2'-adamantane] is CC1CSC2(SC1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 5-methylspiro[1,3-dithiane-2,2'-adamantane]?
The InChIKey is ZGLYFOLYVSFLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-9-7-15-14(16-8-9)12-3-10-2-11(5-12)6-13(14)4-10/h9-13H,2-8H2,1H3.
What are the key properties of 5-methylspiro[1,3-dithiane-2,2'-adamantane]?
5-methylspiro[1,3-dithiane-2,2'-adamantane] has a molecular weight of 254.46 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[1,3-dithiane-2,2'-adamantane] is sourced from PubChem (CID 89114753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).