(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide

C7H12O3S — CID 134892427

IUPAC(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide
SMILESCC1S(=O)C[C@H]2CO[C@]1(C)O2
InChIInChI=1S/C7H12O3S/c1-5-7(2)9-3-6(10-7)4-11(5)8/h5-6H,3-4H2,1-2H3/t5?,6-,7-,11?/m1/s1
InChIKeyLWHMQBKBGPGXEU-NXCKKUSASA-N
MW176.24 g/mol
LogP0.27
Rot. Bonds

About (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide

(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide (PubChem CID 134892427) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide.

Molecular Properties

Compound Name(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide
PubChem CID134892427
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide
SMILESCC1S(=O)C[C@H]2CO[C@]1(C)O2
InChIInChI=1S/C7H12O3S/c1-5-7(2)9-3-6(10-7)4-11(5)8/h5-6H,3-4H2,1-2H3/t5?,6-,7-,11?/m1/s1
InChIKeyLWHMQBKBGPGXEU-NXCKKUSASA-N
XLogP0.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide with MolForge

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Related Compounds

1,4-Dioxa-8lambda4-thiaspiro(4.5)decan-8-one
CID 13273782
6,8-Dioxa-3-thiabicyclo[3.2.1]octane
CID 534531
4-Methyl-5-athyl-6.8-dioxa-3-thia-bicyclo-[3.2.1]-octan
CID 129628576
4,4,5-Trimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3,3-dioxide
CID 536515
5-Methyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 536590
4,4,5-Trimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 537249
4a,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537487
1,5-Dimethyl-6,8-dioxa-3-thia-bicyclo(3,2,1)octane
CID 537873
1,5-Dimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 537883
5-Methyl-6,8-dioxa-3-thiabicyclo[3.2.1]octane 3,3-dioxide
CID 538691
5-Methyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3-oxide
CID 538710
4b,5-Dimethyl-6,8-dioxa-3-thiabicyclo(3,2,1)octane 3,3-dioxide
CID 538722

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide?
The IUPAC name of (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide (CID 134892427) is (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide.
What is the SMILES notation for (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide?
The canonical SMILES for (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide is CC1S(=O)C[C@H]2CO[C@]1(C)O2.
What is the InChIKey of (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide?
The InChIKey is LWHMQBKBGPGXEU-NXCKKUSASA-N. The full InChI is InChI=1S/C7H12O3S/c1-5-7(2)9-3-6(10-7)4-11(5)8/h5-6H,3-4H2,1-2H3/t5?,6-,7-,11?/m1/s1.
What are the key properties of (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide?
(1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide has a molecular weight of 176.24 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4,5-dimethyl-6,8-dioxa-3λ4-thiabicyclo[3.2.1]octane 3-oxide is sourced from PubChem (CID 134892427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).