4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite

C12H17IO3S — CID 170713872

IUPAC4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
SMILESCOc1ccc(COCCCCOSI)cc1
InChIInChI=1S/C12H17IO3S/c1-14-12-6-4-11(5-7-12)10-15-8-2-3-9-16-17-13/h4-7H,2-3,8-10H2,1H3
InChIKeyLNNRFEHFYGNHAM-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.01
Rot. Bonds9

About 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite

4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite (PubChem CID 170713872) has the molecular formula C12H17IO3S and a molecular weight of 368.24 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
PubChem CID170713872
Molecular FormulaC12H17IO3S
Molecular Weight368.24 g/mol
Exact Mass367.99
IUPAC Name4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
SMILESCOc1ccc(COCCCCOSI)cc1
InChIInChI=1S/C12H17IO3S/c1-14-12-6-4-11(5-7-12)10-15-8-2-3-9-16-17-13/h4-7H,2-3,8-10H2,1H3
InChIKeyLNNRFEHFYGNHAM-UHFFFAOYSA-N
XLogP4.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybutoxy thiohypoiodite
CID 142364992
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162
1-methoxy-4-(2-methylsulfanyloxyethoxymethyl)benzene
CID 143732018
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
1-methoxy-4-(undec-8-ynoxymethyl)benzene
CID 118084775
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243
5-[(4-methoxyphenyl)methoxy]-2-[3-[(4-methoxyphenyl)methoxy]propyl]pentan-1-ol
CID 11025823
6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 11230051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite?
The IUPAC name of 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite (CID 170713872) is 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite.
What is the SMILES notation for 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite?
The canonical SMILES for 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite is COc1ccc(COCCCCOSI)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite?
The InChIKey is LNNRFEHFYGNHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO3S/c1-14-12-6-4-11(5-7-12)10-15-8-2-3-9-16-17-13/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite?
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite has a molecular weight of 368.24 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite is sourced from PubChem (CID 170713872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).