(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one

C10H9IN2OS2 — CID 10090147

IUPAC(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
SMILESO=C1c2cc(I)sc2NC(=S)[C@@H]2CCCN12
InChIInChI=1S/C10H9IN2OS2/c11-7-4-5-9(16-7)12-8(15)6-2-1-3-13(6)10(5)14/h4,6H,1-3H2,(H,12,15)/t6-/m0/s1
InChIKeyFBSRPTAEYHDSKY-LURJTMIESA-N
MW364.23 g/mol
LogP2.71
Rot. Bonds

About (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one

(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one (PubChem CID 10090147) has the molecular formula C10H9IN2OS2 and a molecular weight of 364.23 g/mol. Its IUPAC name is (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one.

Molecular Properties

Compound Name(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
PubChem CID10090147
Molecular FormulaC10H9IN2OS2
Molecular Weight364.23 g/mol
Exact Mass363.92
IUPAC Name(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
SMILESO=C1c2cc(I)sc2NC(=S)[C@@H]2CCCN12
InChIInChI=1S/C10H9IN2OS2/c11-7-4-5-9(16-7)12-8(15)6-2-1-3-13(6)10(5)14/h4,6H,1-3H2,(H,12,15)/t6-/m0/s1
InChIKeyFBSRPTAEYHDSKY-LURJTMIESA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
CID 10399862
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 165342590
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 79290980
(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
CID 143528648
2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid
CID 22385731
(8aS)-spiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,4'-thiane]-1,4-dithione
CID 101368908

Frequently Asked Questions

What is the IUPAC name of (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?
The IUPAC name of (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one (CID 10090147) is (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one.
What is the SMILES notation for (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?
The canonical SMILES for (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one is O=C1c2cc(I)sc2NC(=S)[C@@H]2CCCN12.
What is the InChIKey of (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?
The InChIKey is FBSRPTAEYHDSKY-LURJTMIESA-N. The full InChI is InChI=1S/C10H9IN2OS2/c11-7-4-5-9(16-7)12-8(15)6-2-1-3-13(6)10(5)14/h4,6H,1-3H2,(H,12,15)/t6-/m0/s1.
What are the key properties of (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one?
(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one has a molecular weight of 364.23 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one is sourced from PubChem (CID 10090147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).