CID 159352075

C31H30BBrO6S2U — CID 159352075

IUPAC—
SMILESC.CCCS.CCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U]
InChIInChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-2-8-19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4;;;/h3-7H,2,8H2,1H3;1-5H;4H,2-3H2,1H3;1H4;1H;/i;;;;1D;
InChIKeyYCZBJWZXPHEVKF-YGJXFZMTSA-N
MW892.46 g/mol
LogP7.88
Rot. Bonds4

About CID 159352075

CID 159352075 (PubChem CID 159352075) has the molecular formula C31H30BBrO6S2U and a molecular weight of 892.46 g/mol.

Molecular Properties

Compound NameCID 159352075
PubChem CID159352075
Molecular FormulaC31H30BBrO6S2U
Molecular Weight892.46 g/mol
Exact Mass891.13
IUPAC Name—
SMILESC.CCCS.CCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U]
InChIInChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-2-8-19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4;;;/h3-7H,2,8H2,1H3;1-5H;4H,2-3H2,1H3;1H4;1H;/i;;;;1D;
InChIKeyYCZBJWZXPHEVKF-YGJXFZMTSA-N
XLogP7.88
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.46
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159352075?
The IUPAC name of CID 159352075 (CID 159352075) is not available.
What is the SMILES notation for CID 159352075?
The canonical SMILES for CID 159352075 is C.CCCS.CCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U].
What is the InChIKey of CID 159352075?
The InChIKey is YCZBJWZXPHEVKF-YGJXFZMTSA-N. The full InChI is InChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-2-8-19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4;;;/h3-7H,2,8H2,1H3;1-5H;4H,2-3H2,1H3;1H4;1H;/i;;;;1D;.
What are the key properties of CID 159352075?
CID 159352075 has a molecular weight of 892.46 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159352075 is sourced from PubChem (CID 159352075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).