(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide

C15H24OS2 — CID 135062113

IUPAC(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
SMILESO=[S@]1CCCS[C@H]1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24OS2/c16-18-3-1-2-17-14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10H2/t11?,12?,13?,14-,15?,18+/m1/s1
InChIKeyKHEDAVGLEBOIRP-KAEAQAJHSA-N
MW284.49 g/mol
LogP3.80
Rot. Bonds2

About (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide

(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide (PubChem CID 135062113) has the molecular formula C15H24OS2 and a molecular weight of 284.49 g/mol. Its IUPAC name is (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
PubChem CID135062113
Molecular FormulaC15H24OS2
Molecular Weight284.49 g/mol
Exact Mass284.13
IUPAC Name(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
SMILESO=[S@]1CCCS[C@H]1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24OS2/c16-18-3-1-2-17-14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10H2/t11?,12?,13?,14-,15?,18+/m1/s1
InChIKeyKHEDAVGLEBOIRP-KAEAQAJHSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Adamantyl)-1,3-dithiane
CID 11322792
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
(1S,2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135061438
2-(Adamantan-1-yl)-5-methyl-1,3-oxothiolane
CID 156612539
2-[2-(1-Adamantyl)ethyl]-2-methyl-1,3-dithiane
CID 11208695
2-(1-Adamantylmethyl)-1,3-dithiane 1-oxide
CID 42624789
2-[2-(1-Adamantyl)ethyl]-1,3-dithiane
CID 86217088
2-(1-Adamantyl)-2-methyl-1,3-dithiane
CID 101265331
(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 102162910
1-Adamantyl(ethylsulfinyl)methanethione
CID 102452533
2-(1-Adamantyl)ethyl-methyl-methylidene-oxo-lambda6-sulfane
CID 157341976

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide (CID 135062113) is (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide is O=[S@]1CCCS[C@H]1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The InChIKey is KHEDAVGLEBOIRP-KAEAQAJHSA-N. The full InChI is InChI=1S/C15H24OS2/c16-18-3-1-2-17-14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,1-10H2/t11?,12?,13?,14-,15?,18+/m1/s1.
What are the key properties of (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide has a molecular weight of 284.49 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 135062113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).