(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]

C14H20S2 — CID 154719049

IUPAC(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
SMILESC=C1CCC2=C(C)C3(CC[C@@]12C)SCCS3
InChIInChI=1S/C14H20S2/c1-10-4-5-12-11(2)14(15-8-9-16-14)7-6-13(10,12)3/h1,4-9H2,2-3H3/t13-/m0/s1
InChIKeyDRJUCCORFRJLKF-ZDUSSCGKSA-N
MW252.45 g/mol
LogP4.63
Rot. Bonds

About (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]

(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] (PubChem CID 154719049) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane].

Molecular Properties

Compound Name(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
PubChem CID154719049
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
SMILESC=C1CCC2=C(C)C3(CC[C@@]12C)SCCS3
InChIInChI=1S/C14H20S2/c1-10-4-5-12-11(2)14(15-8-9-16-14)7-6-13(10,12)3/h1,4-9H2,2-3H3/t13-/m0/s1
InChIKeyDRJUCCORFRJLKF-ZDUSSCGKSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The IUPAC name of (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] (CID 154719049) is (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane].
What is the SMILES notation for (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The canonical SMILES for (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] is C=C1CCC2=C(C)C3(CC[C@@]12C)SCCS3.
What is the InChIKey of (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
The InChIKey is DRJUCCORFRJLKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20S2/c1-10-4-5-12-11(2)14(15-8-9-16-14)7-6-13(10,12)3/h1,4-9H2,2-3H3/t13-/m0/s1.
What are the key properties of (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]?
(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] has a molecular weight of 252.45 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane] is sourced from PubChem (CID 154719049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).