(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde

C9H12OS2 — CID 175079897

IUPAC(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde
SMILESO=CC1C[C@H]2C[C@H]2C12SCCS2
InChIInChI=1S/C9H12OS2/c10-5-7-3-6-4-8(6)9(7)11-1-2-12-9/h5-8H,1-4H2/t6-,7?,8+/m0/s1
InChIKeyXCSZZNBHQINYHQ-YPVSKDHRSA-N
MW200.33 g/mol
LogP2.02
Rot. Bonds1

About (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde

(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde (PubChem CID 175079897) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde.

Molecular Properties

Compound Name(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde
PubChem CID175079897
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde
SMILESO=CC1C[C@H]2C[C@H]2C12SCCS2
InChIInChI=1S/C9H12OS2/c10-5-7-3-6-4-8(6)9(7)11-1-2-12-9/h5-8H,1-4H2/t6-,7?,8+/m0/s1
InChIKeyXCSZZNBHQINYHQ-YPVSKDHRSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde?
The IUPAC name of (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde (CID 175079897) is (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde.
What is the SMILES notation for (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde?
The canonical SMILES for (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde is O=CC1C[C@H]2C[C@H]2C12SCCS2.
What is the InChIKey of (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde?
The InChIKey is XCSZZNBHQINYHQ-YPVSKDHRSA-N. The full InChI is InChI=1S/C9H12OS2/c10-5-7-3-6-4-8(6)9(7)11-1-2-12-9/h5-8H,1-4H2/t6-,7?,8+/m0/s1.
What are the key properties of (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde?
(1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde has a molecular weight of 200.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R)-spiro[1,3-dithiolane-2,2'-bicyclo[3.1.0]hexane]-3'-carbaldehyde is sourced from PubChem (CID 175079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).