CID 6410764

C12H21INO4S- — CID 6410764

IUPAC—
SMILESCO[I-](OC)(OC)SCCCOc1cccc(N)c1
InChIInChI=1S/C12H21INO4S/c1-15-13(16-2,17-3)19-9-5-8-18-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3/q-1
InChIKeyXUYSSTGTRFBFQJ-UHFFFAOYSA-N
MW402.27 g/mol
LogP-0.47
Rot. Bonds9

About CID 6410764

CID 6410764 (PubChem CID 6410764) has the molecular formula C12H21INO4S- and a molecular weight of 402.27 g/mol.

Molecular Properties

Compound NameCID 6410764
PubChem CID6410764
Molecular FormulaC12H21INO4S-
Molecular Weight402.27 g/mol
Exact Mass402.02
IUPAC Name—
SMILESCO[I-](OC)(OC)SCCCOc1cccc(N)c1
InChIInChI=1S/C12H21INO4S/c1-15-13(16-2,17-3)19-9-5-8-18-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3/q-1
InChIKeyXUYSSTGTRFBFQJ-UHFFFAOYSA-N
XLogP-0.47
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
3-(3-propoxypropoxy)aniline
CID 43247836
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-(5-fluoropentoxy)aniline
CID 66646082

Frequently Asked Questions

What is the IUPAC name of CID 6410764?
The IUPAC name of CID 6410764 (CID 6410764) is not available.
What is the SMILES notation for CID 6410764?
The canonical SMILES for CID 6410764 is CO[I-](OC)(OC)SCCCOc1cccc(N)c1.
What is the InChIKey of CID 6410764?
The InChIKey is XUYSSTGTRFBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21INO4S/c1-15-13(16-2,17-3)19-9-5-8-18-12-7-4-6-11(14)10-12/h4,6-7,10H,5,8-9,14H2,1-3H3/q-1.
What are the key properties of CID 6410764?
CID 6410764 has a molecular weight of 402.27 g/mol, XLogP of -0.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6410764 is sourced from PubChem (CID 6410764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).