2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane

C16H26OS — CID 102529226

IUPAC2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane
SMILESCS(=O)C(=C1C2CC3CC(C2)CC1C3)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-16(2,3)15(18(4)17)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-
InChIKeyPHRGPGIGAXAFBK-PFONDFGASA-N
MW266.45 g/mol
LogP4.12
Rot. Bonds1

About 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane

2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane (PubChem CID 102529226) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane
PubChem CID102529226
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane
SMILESCS(=O)C(=C1C2CC3CC(C2)CC1C3)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-16(2,3)15(18(4)17)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-
InChIKeyPHRGPGIGAXAFBK-PFONDFGASA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-Adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
CID 16709087
3-(3,5-Dimethyl-1-adamantyl)-9lambda4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171973358

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane?
The IUPAC name of 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane (CID 102529226) is 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane.
What is the SMILES notation for 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane?
The canonical SMILES for 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane is CS(=O)C(=C1C2CC3CC(C2)CC1C3)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane?
The InChIKey is PHRGPGIGAXAFBK-PFONDFGASA-N. The full InChI is InChI=1S/C16H26OS/c1-16(2,3)15(18(4)17)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-.
What are the key properties of 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane?
2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane has a molecular weight of 266.45 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-methylsulfinylpropylidene)adamantane is sourced from PubChem (CID 102529226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).