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

C15H24OS2 — CID 102162910

IUPAC(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
SMILESO=S1CCCS[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?/m0/s1
InChIKeyKHEDAVGLEBOIRP-KNNKGYOGSA-N
MW284.49 g/mol
LogP3.80
Rot. Bonds2

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

(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide (PubChem CID 102162910) has the molecular formula C15H24OS2 and a molecular weight of 284.49 g/mol. Its IUPAC name is (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
PubChem CID102162910
Molecular FormulaC15H24OS2
Molecular Weight284.49 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
SMILESO=S1CCCS[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?/m0/s1
InChIKeyKHEDAVGLEBOIRP-KNNKGYOGSA-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

(1S,2R)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
CID 135080283
2-(1-adamantyl)-1,3-dithiane
CID 11322792
2-(1-adamantylmethyl)oxirane
CID 54071713
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one
CID 73110536
1-adamantylmethanol;hydrochloride
CID 141053946
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-(1-adamantyl)-1-(4-iodophenyl)ethanone
CID 79988152
5-(1-adamantylmethyl)tetraoxane
CID 140549662
1-(1-adamantyl)-3-isocyanopropan-2-one
CID 160962288
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The IUPAC name of (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide (CID 102162910) is (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The canonical SMILES for (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide is O=S1CCCS[C@@H]1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
The InChIKey is KHEDAVGLEBOIRP-KNNKGYOGSA-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?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide?
(2S)-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 (2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 102162910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).