(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane

C16H28OS — CID 134927825

IUPAC(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
SMILESCCCCS(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H28OS/c1-4-5-6-18(17)16-9-13-7-14(2,11-16)10-15(3,8-13)12-16/h13H,4-12H2,1-3H3/t13?,14-,15+,16?,18?
InChIKeyMSUPYABPRFFYGA-DQFJYLTPSA-N
MW268.47 g/mol
LogP4.28
Rot. Bonds4

About (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane

(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane (PubChem CID 134927825) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane.

Molecular Properties

Compound Name(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
PubChem CID134927825
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
SMILESCCCCS(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C16H28OS/c1-4-5-6-18(17)16-9-13-7-14(2,11-16)10-15(3,8-13)12-16/h13H,4-12H2,1-3H3/t13?,14-,15+,16?,18?
InChIKeyMSUPYABPRFFYGA-DQFJYLTPSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
1-Methylsulfinyladamantane
CID 58341636
2-(Methylsulfinyl)adamantane
CID 14433882
1-Butylsulfinyladamantane
CID 85861930
(1S,2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135061438
(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135062113
2-(Adamantan-1-yl)-5-methyl-1,3-oxothiolane
CID 156612539
1-(2-Cyclohexylsulfonyl-2-fluoropropyl)adamantane
CID 159610855
1-(2-Ethylsulfonyl-2-fluoropropyl)adamantane
CID 161159173
1-(2-Fluoro-2-propan-2-ylsulfonylpropyl)adamantane
CID 161159175
1-(Butylsulfanyl)adamantane
CID 14942034

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane?
The IUPAC name of (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane (CID 134927825) is (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane.
What is the SMILES notation for (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane?
The canonical SMILES for (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane is CCCCS(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane?
The InChIKey is MSUPYABPRFFYGA-DQFJYLTPSA-N. The full InChI is InChI=1S/C16H28OS/c1-4-5-6-18(17)16-9-13-7-14(2,11-16)10-15(3,8-13)12-16/h13H,4-12H2,1-3H3/t13?,14-,15+,16?,18?.
What are the key properties of (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane?
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane has a molecular weight of 268.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane is sourced from PubChem (CID 134927825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).