2-iodo-1-methoxy-6-pentylsulfanylnaphthalene

C16H19IOS — CID 20603171

IUPAC2-iodo-1-methoxy-6-pentylsulfanylnaphthalene
SMILESCCCCCSc1ccc2c(OC)c(I)ccc2c1
InChIInChI=1S/C16H19IOS/c1-3-4-5-10-19-13-7-8-14-12(11-13)6-9-15(17)16(14)18-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyQVODNHJYORTYMS-UHFFFAOYSA-N
MW386.30 g/mol
LogP5.74
Rot. Bonds6

About 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene

2-iodo-1-methoxy-6-pentylsulfanylnaphthalene (PubChem CID 20603171) has the molecular formula C16H19IOS and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene.

Molecular Properties

Compound Name2-iodo-1-methoxy-6-pentylsulfanylnaphthalene
PubChem CID20603171
Molecular FormulaC16H19IOS
Molecular Weight386.30 g/mol
Exact Mass386.02
IUPAC Name2-iodo-1-methoxy-6-pentylsulfanylnaphthalene
SMILESCCCCCSc1ccc2c(OC)c(I)ccc2c1
InChIInChI=1S/C16H19IOS/c1-3-4-5-10-19-13-7-8-14-12(11-13)6-9-15(17)16(14)18-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyQVODNHJYORTYMS-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-octadecylsulfanylphenanthrene-2-thiol
CID 167002416
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
4-pentylsulfanylbenzenethiol
CID 69215525
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-heptylsulfanyl-2-methoxynaphthalene
CID 10755818
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
N,N-dimethyl-2-(4-pentylsulfanylphenoxy)ethanamine
CID 122580335

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene?
The IUPAC name of 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene (CID 20603171) is 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene.
What is the SMILES notation for 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene?
The canonical SMILES for 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene is CCCCCSc1ccc2c(OC)c(I)ccc2c1.
What is the InChIKey of 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene?
The InChIKey is QVODNHJYORTYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IOS/c1-3-4-5-10-19-13-7-8-14-12(11-13)6-9-15(17)16(14)18-2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene?
2-iodo-1-methoxy-6-pentylsulfanylnaphthalene has a molecular weight of 386.30 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methoxy-6-pentylsulfanylnaphthalene is sourced from PubChem (CID 20603171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).