11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C14H16N2O2S2 — CID 2171495

IUPAC11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1C[C@@H]1CCCO1)CCC3
InChIInChI=1S/C14H16N2O2S2/c17-13-11-9-4-1-5-10(9)20-12(11)15-14(19)16(13)7-8-3-2-6-18-8/h8H,1-7H2,(H,15,19)/t8-/m0/s1
InChIKeyGBZXPGJDERPRAN-QMMMGPOBSA-N
MW308.43 g/mol
LogP2.79
Rot. Bonds2

About 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 2171495) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID2171495
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1C[C@@H]1CCCO1)CCC3
InChIInChI=1S/C14H16N2O2S2/c17-13-11-9-4-1-5-10(9)20-12(11)15-14(19)16(13)7-8-3-2-6-18-8/h8H,1-7H2,(H,15,19)/t8-/m0/s1
InChIKeyGBZXPGJDERPRAN-QMMMGPOBSA-N
XLogP2.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 2171495) is 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=c1c2c3c(sc2[nH]c(=S)n1C[C@@H]1CCCO1)CCC3.
What is the InChIKey of 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is GBZXPGJDERPRAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-13-11-9-4-1-5-10(9)20-12(11)15-14(19)16(13)7-8-3-2-6-18-8/h8H,1-7H2,(H,15,19)/t8-/m0/s1.
What are the key properties of 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 308.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 2171495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).