CID 162267139

C10H17B24NO3S2 — CID 162267139

IUPAC—
SMILESO=C(CCSC1BC1)N1CCOC1=O.SC1BC1.[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C8H12BNO3S.C2H5BS.2B11/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12;4-2-1-3-2;2*1-7-10(6)11(8(2)3)9(4)5/h6,9H,1-5H2;2-4H,1H2;;
InChIKeyMWGAILQDJDPOOY-UHFFFAOYSA-N
MW522.87 g/mol
LogP-7.98
Rot. Bonds12

About CID 162267139

CID 162267139 (PubChem CID 162267139) has the molecular formula C10H17B24NO3S2 and a molecular weight of 522.87 g/mol.

Molecular Properties

Compound NameCID 162267139
PubChem CID162267139
Molecular FormulaC10H17B24NO3S2
Molecular Weight522.87 g/mol
Exact Mass527.29
IUPAC Name—
SMILESO=C(CCSC1BC1)N1CCOC1=O.SC1BC1.[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C8H12BNO3S.C2H5BS.2B11/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12;4-2-1-3-2;2*1-7-10(6)11(8(2)3)9(4)5/h6,9H,1-5H2;2-4H,1H2;;
InChIKeyMWGAILQDJDPOOY-UHFFFAOYSA-N
XLogP-7.98
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.87
LogP ≤ 5-7.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 58370067
CID 58370067
3-[3-(Boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one
CID 162267140

Frequently Asked Questions

What is the IUPAC name of CID 162267139?
The IUPAC name of CID 162267139 (CID 162267139) is not available.
What is the SMILES notation for CID 162267139?
The canonical SMILES for CID 162267139 is O=C(CCSC1BC1)N1CCOC1=O.SC1BC1.[B][B]B([B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 162267139?
The InChIKey is MWGAILQDJDPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3S.C2H5BS.2B11/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12;4-2-1-3-2;2*1-7-10(6)11(8(2)3)9(4)5/h6,9H,1-5H2;2-4H,1H2;;.
What are the key properties of CID 162267139?
CID 162267139 has a molecular weight of 522.87 g/mol, XLogP of -7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267139 is sourced from PubChem (CID 162267139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).