(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]

C16H20OS2 — CID 15497022

IUPAC(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
SMILESc1ccc([C@@H]2[C@H]3COC[C@H]3CC23SCCCS3)cc1
InChIInChI=1S/C16H20OS2/c1-2-5-12(6-3-1)15-14-11-17-10-13(14)9-16(15)18-7-4-8-19-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeySFWLZQSMUJJNAF-QLFBSQMISA-N
MW292.47 g/mol
LogP4.00
Rot. Bonds1

About (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]

(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] (PubChem CID 15497022) has the molecular formula C16H20OS2 and a molecular weight of 292.47 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane].

Molecular Properties

Compound Name(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
PubChem CID15497022
Molecular FormulaC16H20OS2
Molecular Weight292.47 g/mol
Exact Mass292.10
IUPAC Name(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
SMILESc1ccc([C@@H]2[C@H]3COC[C@H]3CC23SCCCS3)cc1
InChIInChI=1S/C16H20OS2/c1-2-5-12(6-3-1)15-14-11-17-10-13(14)9-16(15)18-7-4-8-19-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeySFWLZQSMUJJNAF-QLFBSQMISA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The IUPAC name of (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] (CID 15497022) is (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane].
What is the SMILES notation for (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The canonical SMILES for (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] is c1ccc([C@@H]2[C@H]3COC[C@H]3CC23SCCCS3)cc1.
What is the InChIKey of (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The InChIKey is SFWLZQSMUJJNAF-QLFBSQMISA-N. The full InChI is InChI=1S/C16H20OS2/c1-2-5-12(6-3-1)15-14-11-17-10-13(14)9-16(15)18-7-4-8-19-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+,15-/m1/s1.
What are the key properties of (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] has a molecular weight of 292.47 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] is sourced from PubChem (CID 15497022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).