1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane

C15H19IOS — CID 154946679

IUPAC1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane
SMILESCOc1ccc(S2(I)CCCC2)c2c1=CCCC=2
InChIInChI=1S/C15H19IOS/c1-17-14-8-9-15(18(16)10-4-5-11-18)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3
InChIKeyIUCRIUTWVYKXCY-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.36
Rot. Bonds2

About 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane

1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane (PubChem CID 154946679) has the molecular formula C15H19IOS and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane.

Molecular Properties

Compound Name1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane
PubChem CID154946679
Molecular FormulaC15H19IOS
Molecular Weight374.29 g/mol
Exact Mass374.02
IUPAC Name1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane
SMILESCOc1ccc(S2(I)CCCC2)c2c1=CCCC=2
InChIInChI=1S/C15H19IOS/c1-17-14-8-9-15(18(16)10-4-5-11-18)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3
InChIKeyIUCRIUTWVYKXCY-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane?
The IUPAC name of 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane (CID 154946679) is 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane.
What is the SMILES notation for 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane?
The canonical SMILES for 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane is COc1ccc(S2(I)CCCC2)c2c1=CCCC=2.
What is the InChIKey of 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane?
The InChIKey is IUCRIUTWVYKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IOS/c1-17-14-8-9-15(18(16)10-4-5-11-18)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane?
1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane has a molecular weight of 374.29 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane is sourced from PubChem (CID 154946679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).