CID 160990756

C20H37BNO3S — CID 160990756

IUPAC—
SMILESC.CC.CC.CC.CCn1c(C(=O)CS(C)(=O)=O)cc2ccccc21.[B]
InChIInChI=1S/C13H15NO3S.3C2H6.CH4.B/c1-3-14-11-7-5-4-6-10(11)8-12(14)13(15)9-18(2,16)17;3*1-2;;/h4-8H,3,9H2,1-2H3;3*1-2H3;1H4;
InChIKeyACFXSGOSDCUYDJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.22
Rot. Bonds4

About CID 160990756

CID 160990756 (PubChem CID 160990756) has the molecular formula C20H37BNO3S and a molecular weight of 382.40 g/mol.

Molecular Properties

Compound NameCID 160990756
PubChem CID160990756
Molecular FormulaC20H37BNO3S
Molecular Weight382.40 g/mol
Exact Mass382.26
IUPAC Name—
SMILESC.CC.CC.CC.CCn1c(C(=O)CS(C)(=O)=O)cc2ccccc21.[B]
InChIInChI=1S/C13H15NO3S.3C2H6.CH4.B/c1-3-14-11-7-5-4-6-10(11)8-12(14)13(15)9-18(2,16)17;3*1-2;;/h4-8H,3,9H2,1-2H3;3*1-2H3;1H4;
InChIKeyACFXSGOSDCUYDJ-UHFFFAOYSA-N
XLogP5.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160990756?
The IUPAC name of CID 160990756 (CID 160990756) is not available.
What is the SMILES notation for CID 160990756?
The canonical SMILES for CID 160990756 is C.CC.CC.CC.CCn1c(C(=O)CS(C)(=O)=O)cc2ccccc21.[B].
What is the InChIKey of CID 160990756?
The InChIKey is ACFXSGOSDCUYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S.3C2H6.CH4.B/c1-3-14-11-7-5-4-6-10(11)8-12(14)13(15)9-18(2,16)17;3*1-2;;/h4-8H,3,9H2,1-2H3;3*1-2H3;1H4;.
What are the key properties of CID 160990756?
CID 160990756 has a molecular weight of 382.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160990756 is sourced from PubChem (CID 160990756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).