(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene

C14H12S2 — CID 135013503

IUPAC(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene
SMILESC1=CC=C2S[C@H]3C=CC=CC=C3S[C@H]2C=C1
InChIInChI=1S/C14H12S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-11,14H/t11-,14-/m0/s1
InChIKeyZRSRUUZCCNKVSW-FZMZJTMJSA-N
MW244.38 g/mol
LogP4.22
Rot. Bonds

About (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene

(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene (PubChem CID 135013503) has the molecular formula C14H12S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene.

Molecular Properties

Compound Name(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene
PubChem CID135013503
Molecular FormulaC14H12S2
Molecular Weight244.38 g/mol
Exact Mass244.04
IUPAC Name(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene
SMILESC1=CC=C2S[C@H]3C=CC=CC=C3S[C@H]2C=C1
InChIInChI=1S/C14H12S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-11,14H/t11-,14-/m0/s1
InChIKeyZRSRUUZCCNKVSW-FZMZJTMJSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene?
The IUPAC name of (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene (CID 135013503) is (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene.
What is the SMILES notation for (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene?
The canonical SMILES for (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene is C1=CC=C2S[C@H]3C=CC=CC=C3S[C@H]2C=C1.
What is the InChIKey of (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene?
The InChIKey is ZRSRUUZCCNKVSW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H12S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-11,14H/t11-,14-/m0/s1.
What are the key properties of (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene?
(3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene has a molecular weight of 244.38 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(16),4,6,8,12,14-hexaene is sourced from PubChem (CID 135013503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).