1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene

C14H13IOS — CID 65489349

IUPAC1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IOS/c1-16-13-6-8-14(9-7-13)17-10-11-2-4-12(15)5-3-11/h2-9H,10H2,1H3
InChIKeyYMRLRXDVVHOVIT-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.59
Rot. Bonds4

About 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene

1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene (PubChem CID 65489349) has the molecular formula C14H13IOS and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
PubChem CID65489349
Molecular FormulaC14H13IOS
Molecular Weight356.23 g/mol
Exact Mass355.97
IUPAC Name1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(SCc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IOS/c1-16-13-6-8-14(9-7-13)17-10-11-2-4-12(15)5-3-11/h2-9H,10H2,1H3
InChIKeyYMRLRXDVVHOVIT-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene (CID 65489349) is 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene is COc1ccc(SCc2ccc(I)cc2)cc1.
What is the InChIKey of 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene?
The InChIKey is YMRLRXDVVHOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IOS/c1-16-13-6-8-14(9-7-13)17-10-11-2-4-12(15)5-3-11/h2-9H,10H2,1H3.
What are the key properties of 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene?
1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene has a molecular weight of 356.23 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 65489349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).