CID 158271544

C17H24Br2O4S2 — CID 158271544

IUPAC—
SMILESCC(=O)CCCCBr.O=C(O)CCCCOc1cccc(Br)c1.S=S
InChIInChI=1S/C11H13BrO3.C6H11BrO.S2/c12-9-4-3-5-10(8-9)15-7-2-1-6-11(13)14;1-6(8)4-2-3-5-7;1-2/h3-5,8H,1-2,6-7H2,(H,13,14);2-5H2,1H3;
InChIKeyGJCACBZKCMKNTA-UHFFFAOYSA-N
MW516.32 g/mol
LogP5.22
Rot. Bonds10

About CID 158271544

CID 158271544 (PubChem CID 158271544) has the molecular formula C17H24Br2O4S2 and a molecular weight of 516.32 g/mol.

Molecular Properties

Compound NameCID 158271544
PubChem CID158271544
Molecular FormulaC17H24Br2O4S2
Molecular Weight516.32 g/mol
Exact Mass513.95
IUPAC Name—
SMILESCC(=O)CCCCBr.O=C(O)CCCCOc1cccc(Br)c1.S=S
InChIInChI=1S/C11H13BrO3.C6H11BrO.S2/c12-9-4-3-5-10(8-9)15-7-2-1-6-11(13)14;1-6(8)4-2-3-5-7;1-2/h3-5,8H,1-2,6-7H2,(H,13,14);2-5H2,1H3;
InChIKeyGJCACBZKCMKNTA-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 158271544 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
9-phenoxynonanoic acid
CID 15887638
3-(5-oxohexoxy)benzonitrile
CID 62030651
1,3-bis(10-bromodecoxy)benzene
CID 11800753
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425881
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
4-(3-bromophenoxy)butanethioamide
CID 24706403
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076

Frequently Asked Questions

What is the IUPAC name of CID 158271544?
The IUPAC name of CID 158271544 (CID 158271544) is not available.
What is the SMILES notation for CID 158271544?
The canonical SMILES for CID 158271544 is CC(=O)CCCCBr.O=C(O)CCCCOc1cccc(Br)c1.S=S.
What is the InChIKey of CID 158271544?
The InChIKey is GJCACBZKCMKNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3.C6H11BrO.S2/c12-9-4-3-5-10(8-9)15-7-2-1-6-11(13)14;1-6(8)4-2-3-5-7;1-2/h3-5,8H,1-2,6-7H2,(H,13,14);2-5H2,1H3;.
What are the key properties of CID 158271544?
CID 158271544 has a molecular weight of 516.32 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158271544 is sourced from PubChem (CID 158271544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).