(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine

C9H15F2NOS2 — CID 175637068

IUPAC(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESFC1(F)CCN2[C@H](COSS)CC[C@H]2C1
InChIInChI=1S/C9H15F2NOS2/c10-9(11)3-4-12-7(5-9)1-2-8(12)6-13-15-14/h7-8,14H,1-6H2/t7-,8-/m0/s1
InChIKeyROSVYJOXWUFIOQ-YUMQZZPRSA-N
MW255.35 g/mol
LogP2.76
Rot. Bonds3

About (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine

(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine (PubChem CID 175637068) has the molecular formula C9H15F2NOS2 and a molecular weight of 255.35 g/mol. Its IUPAC name is (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine
PubChem CID175637068
Molecular FormulaC9H15F2NOS2
Molecular Weight255.35 g/mol
Exact Mass255.06
IUPAC Name(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESFC1(F)CCN2[C@H](COSS)CC[C@H]2C1
InChIInChI=1S/C9H15F2NOS2/c10-9(11)3-4-12-7(5-9)1-2-8(12)6-13-15-14/h7-8,14H,1-6H2/t7-,8-/m0/s1
InChIKeyROSVYJOXWUFIOQ-YUMQZZPRSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizin-3-yl]methanol
CID 170357262
((3S,8AS)-7,7-difluorooctahydroindolizin-3-yl)methanol
CID 171769656
(3S,8aS)-7,7-difluoro-3-(propan-2-yloxymethyl)-2,3,5,6,8,8a-hexahydro-1H-indolizine
CID 171769972
3,3-Difluoro-6-methyl-1,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine
CID 177326543
CID 178689534
CID 178689534

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine (CID 175637068) is (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine is FC1(F)CCN2[C@H](COSS)CC[C@H]2C1.
What is the InChIKey of (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The InChIKey is ROSVYJOXWUFIOQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15F2NOS2/c10-9(11)3-4-12-7(5-9)1-2-8(12)6-13-15-14/h7-8,14H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine?
(3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine has a molecular weight of 255.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-(disulfanyloxymethyl)-7,7-difluoro-2,3,5,6,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 175637068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).