2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione

C12H12N2O2S — CID 141438420

IUPAC2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)C2CNC(S)NC2=C2C=CC=CC12
InChIInChI=1S/C12H12N2O2S/c15-10-7-4-2-1-3-6(7)9-8(11(10)16)5-13-12(17)14-9/h1-4,7-8,12-14,17H,5H2
InChIKeyMCYONFUQGFVDHX-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.16
Rot. Bonds

About 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione

2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione (PubChem CID 141438420) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione.

Molecular Properties

Compound Name2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione
PubChem CID141438420
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)C2CNC(S)NC2=C2C=CC=CC12
InChIInChI=1S/C12H12N2O2S/c15-10-7-4-2-1-3-6(7)9-8(11(10)16)5-13-12(17)14-9/h1-4,7-8,12-14,17H,5H2
InChIKeyMCYONFUQGFVDHX-UHFFFAOYSA-N
XLogP0.16
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,4a,5a-hexahydroindeno[1,2-b]pyridin-5-one
CID 70626456
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CID 141079473
4-chloro-8aH-naphthalen-1-one
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3-chloro-7aH-2-benzofuran-1-one
CID 141049124
spiro[3a,4,5,5a-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-one
CID 141310004
3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 167998346
4-methyl-8aH-phthalazin-1-one
CID 57273587
1-(4-oxo-4aH-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 74552542
3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
CID 141369009
4-(1H-imidazol-2-yl)-8aH-phthalazin-1-one
CID 138058760
10aH-heptalen-1-one
CID 91586350
4-bromo-4aH-quinolin-2-one
CID 71303285

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione?
The IUPAC name of 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione (CID 141438420) is 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione.
What is the SMILES notation for 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione?
The canonical SMILES for 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione is O=C1C(=O)C2CNC(S)NC2=C2C=CC=CC12.
What is the InChIKey of 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione?
The InChIKey is MCYONFUQGFVDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-10-7-4-2-1-3-6(7)9-8(11(10)16)5-13-12(17)14-9/h1-4,7-8,12-14,17H,5H2.
What are the key properties of 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione?
2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione has a molecular weight of 248.31 g/mol, XLogP of 0.16, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1,2,3,4,4a,6a-hexahydrobenzo[h]quinazoline-5,6-dione is sourced from PubChem (CID 141438420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).