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

C6H12OS2 — CID 13072779

IUPAC(1S)-2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCC[S@@]1=O
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3/t9-/m0/s1
InChIKeyYJZNKYDKTBJXRB-VIFPVBQESA-N
MW164.29 g/mol
LogP1.61
Rot. Bonds

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

(1S)-2,2-dimethyl-1,3-dithiane 1-oxide (PubChem CID 13072779) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1,3-dithiane 1-oxide
PubChem CID13072779
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(1S)-2,2-dimethyl-1,3-dithiane 1-oxide
SMILESCC1(C)SCCC[S@@]1=O
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3/t9-/m0/s1
InChIKeyYJZNKYDKTBJXRB-VIFPVBQESA-N
XLogP1.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-2H-thiopyran 1-oxide
CID 534965
1,3-Dithiane-1-oxide
CID 27890
1,3-Dithiane, 1,3-dioxide
CID 4460387
Methyl 1-(methylsulfinyl)propyl disulfide
CID 14704626
2-Methyl-1lambda~4~,3-dithian-1-one
CID 27883
Propyl 1-(propylsulfinyl)propyl disulfide
CID 85752107
1-(Methylsulfinyl)propyl propyl disulfide
CID 14704627
Methyl 1-(propylsulfinyl)propyl disulfide
CID 101415958
2,2-Dimethyl-1,3-dithiane-1-oxide
CID 535129
2-Methyltetrahydrothiopyran 1-oxide
CID 12222732
2,4,6-Trimethyl-(1,3,5)trithiane 1,3,5-trioxide
CID 241688
r-1,3-Dithiane 1-oxide
CID 9574111

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1,3-dithiane 1-oxide?
The IUPAC name of (1S)-2,2-dimethyl-1,3-dithiane 1-oxide (CID 13072779) is (1S)-2,2-dimethyl-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S)-2,2-dimethyl-1,3-dithiane 1-oxide?
The canonical SMILES for (1S)-2,2-dimethyl-1,3-dithiane 1-oxide is CC1(C)SCCC[S@@]1=O.
What is the InChIKey of (1S)-2,2-dimethyl-1,3-dithiane 1-oxide?
The InChIKey is YJZNKYDKTBJXRB-VIFPVBQESA-N. The full InChI is InChI=1S/C6H12OS2/c1-6(2)8-4-3-5-9(6)7/h3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-2,2-dimethyl-1,3-dithiane 1-oxide?
(1S)-2,2-dimethyl-1,3-dithiane 1-oxide has a molecular weight of 164.29 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 13072779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).