(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C10H14N4OS — CID 167100484

IUPAC(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(=O)N(S)CC3
InChIInChI=1S/C10H14N4OS/c1-6-4-8-7(5-11-6)9-10(15)14(16)3-2-13(9)12-8/h6,11,16H,2-5H2,1H3/t6-/m1/s1
InChIKeyBMNWGHKSCVWMOG-ZCFIWIBFSA-N
MW238.32 g/mol
LogP0.22
Rot. Bonds

About (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167100484) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID167100484
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(=O)N(S)CC3
InChIInChI=1S/C10H14N4OS/c1-6-4-8-7(5-11-6)9-10(15)14(16)3-2-13(9)12-8/h6,11,16H,2-5H2,1H3/t6-/m1/s1
InChIKeyBMNWGHKSCVWMOG-ZCFIWIBFSA-N
XLogP0.22
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167100484) is (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1)C(=O)N(S)CC3.
What is the InChIKey of (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is BMNWGHKSCVWMOG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-6-4-8-7(5-11-6)9-10(15)14(16)3-2-13(9)12-8/h6,11,16H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 238.32 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).