CID 177444752

C11H19BN2O2S — CID 177444752

IUPAC—
SMILESCOC(=O)C([B-]c1n(C)cc[n+]1C)CCSC
InChIInChI=1S/C11H19BN2O2S/c1-13-6-7-14(2)11(13)12-9(5-8-17-4)10(15)16-3/h6-7,9H,5,8H2,1-4H3
InChIKeyKTUZXCBKPHHKMR-UHFFFAOYSA-N
MW254.16 g/mol
LogP-0.11
Rot. Bonds6

About CID 177444752

CID 177444752 (PubChem CID 177444752) has the molecular formula C11H19BN2O2S and a molecular weight of 254.16 g/mol.

Molecular Properties

Compound NameCID 177444752
PubChem CID177444752
Molecular FormulaC11H19BN2O2S
Molecular Weight254.16 g/mol
Exact Mass254.13
IUPAC Name—
SMILESCOC(=O)C([B-]c1n(C)cc[n+]1C)CCSC
InChIInChI=1S/C11H19BN2O2S/c1-13-6-7-14(2)11(13)12-9(5-8-17-4)10(15)16-3/h6-7,9H,5,8H2,1-4H3
InChIKeyKTUZXCBKPHHKMR-UHFFFAOYSA-N
XLogP-0.11
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177444752?
The IUPAC name of CID 177444752 (CID 177444752) is not available.
What is the SMILES notation for CID 177444752?
The canonical SMILES for CID 177444752 is COC(=O)C([B-]c1n(C)cc[n+]1C)CCSC.
What is the InChIKey of CID 177444752?
The InChIKey is KTUZXCBKPHHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BN2O2S/c1-13-6-7-14(2)11(13)12-9(5-8-17-4)10(15)16-3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of CID 177444752?
CID 177444752 has a molecular weight of 254.16 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177444752 is sourced from PubChem (CID 177444752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).