(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene

C13H20S4 — CID 134937986

IUPAC(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESC[C@@H]1CC2(C=C[C@@]1(C)C1SCCS1)SCCS2
InChIInChI=1S/C13H20S4/c1-10-9-13(16-7-8-17-13)4-3-12(10,2)11-14-5-6-15-11/h3-4,10-11H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyPWOYZBGBARWDKZ-ZYHUDNBSSA-N
MW304.57 g/mol
LogP4.57
Rot. Bonds1

About (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene

(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 134937986) has the molecular formula C13H20S4 and a molecular weight of 304.57 g/mol. Its IUPAC name is (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID134937986
Molecular FormulaC13H20S4
Molecular Weight304.57 g/mol
Exact Mass304.04
IUPAC Name(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESC[C@@H]1CC2(C=C[C@@]1(C)C1SCCS1)SCCS2
InChIInChI=1S/C13H20S4/c1-10-9-13(16-7-8-17-13)4-3-12(10,2)11-14-5-6-15-11/h3-4,10-11H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyPWOYZBGBARWDKZ-ZYHUDNBSSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene (CID 134937986) is (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene is C[C@@H]1CC2(C=C[C@@]1(C)C1SCCS1)SCCS2.
What is the InChIKey of (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is PWOYZBGBARWDKZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20S4/c1-10-9-13(16-7-8-17-13)4-3-12(10,2)11-14-5-6-15-11/h3-4,10-11H,5-9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
(8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 304.57 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-8-(1,3-dithiolan-2-yl)-8,9-dimethyl-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 134937986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).