12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]

C14H18S3 — CID 10423929

IUPAC12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]
SMILESCC12C3=CSC1CCC1(SCCS1)C2=CCC3
InChIInChI=1S/C14H18S3/c1-13-10-3-2-4-11(13)14(16-7-8-17-14)6-5-12(13)15-9-10/h4,9,12H,2-3,5-8H2,1H3
InChIKeyDUNRUEBIGCJZMM-UHFFFAOYSA-N
MW282.50 g/mol
LogP4.68
Rot. Bonds

About 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]

12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene] (PubChem CID 10423929) has the molecular formula C14H18S3 and a molecular weight of 282.50 g/mol. Its IUPAC name is 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene].

Molecular Properties

Compound Name12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]
PubChem CID10423929
Molecular FormulaC14H18S3
Molecular Weight282.50 g/mol
Exact Mass282.06
IUPAC Name12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]
SMILESCC12C3=CSC1CCC1(SCCS1)C2=CCC3
InChIInChI=1S/C14H18S3/c1-13-10-3-2-4-11(13)14(16-7-8-17-14)6-5-12(13)15-9-10/h4,9,12H,2-3,5-8H2,1H3
InChIKeyDUNRUEBIGCJZMM-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]?
The IUPAC name of 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene] (CID 10423929) is 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene].
What is the SMILES notation for 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]?
The canonical SMILES for 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene] is CC12C3=CSC1CCC1(SCCS1)C2=CCC3.
What is the InChIKey of 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]?
The InChIKey is DUNRUEBIGCJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S3/c1-13-10-3-2-4-11(13)14(16-7-8-17-14)6-5-12(13)15-9-10/h4,9,12H,2-3,5-8H2,1H3.
What are the key properties of 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene]?
12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene] has a molecular weight of 282.50 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-methylspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene] is sourced from PubChem (CID 10423929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).