2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol

C9H15FO3S — CID 122599528

IUPAC2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol
SMILESCC1(C)O[C@H]2O[C@H](CCS)[C@H](F)[C@H]2O1
InChIInChI=1S/C9H15FO3S/c1-9(2)12-7-6(10)5(3-4-14)11-8(7)13-9/h5-8,14H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyRMSURQIKYRCNEV-ULAWRXDQSA-N
MW222.28 g/mol
LogP1.52
Rot. Bonds2

About 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol

2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol (PubChem CID 122599528) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol
PubChem CID122599528
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol
SMILESCC1(C)O[C@H]2O[C@H](CCS)[C@H](F)[C@H]2O1
InChIInChI=1S/C9H15FO3S/c1-9(2)12-7-6(10)5(3-4-14)11-8(7)13-9/h5-8,14H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyRMSURQIKYRCNEV-ULAWRXDQSA-N
XLogP1.52
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol?
The IUPAC name of 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol (CID 122599528) is 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol.
What is the SMILES notation for 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol?
The canonical SMILES for 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol is CC1(C)O[C@H]2O[C@H](CCS)[C@H](F)[C@H]2O1.
What is the InChIKey of 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol?
The InChIKey is RMSURQIKYRCNEV-ULAWRXDQSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-9(2)12-7-6(10)5(3-4-14)11-8(7)13-9/h5-8,14H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol?
2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol has a molecular weight of 222.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol is sourced from PubChem (CID 122599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).