1-benzylsulfanyl-3,4-dihydro-1H-isochromene

C16H16OS — CID 12676913

IUPAC1-benzylsulfanyl-3,4-dihydro-1H-isochromene
SMILESc1ccc(CSC2OCCc3ccccc32)cc1
InChIInChI=1S/C16H16OS/c1-2-6-13(7-3-1)12-18-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16H,10-12H2
InChIKeyWMNQKYFWHXMSHV-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.19
Rot. Bonds3

About 1-benzylsulfanyl-3,4-dihydro-1H-isochromene

1-benzylsulfanyl-3,4-dihydro-1H-isochromene (PubChem CID 12676913) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-benzylsulfanyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-benzylsulfanyl-3,4-dihydro-1H-isochromene
PubChem CID12676913
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-benzylsulfanyl-3,4-dihydro-1H-isochromene
SMILESc1ccc(CSC2OCCc3ccccc32)cc1
InChIInChI=1S/C16H16OS/c1-2-6-13(7-3-1)12-18-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16H,10-12H2
InChIKeyWMNQKYFWHXMSHV-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-benzylsulfanyl-3,4-dihydro-1H-isochromene (CID 12676913) is 1-benzylsulfanyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-benzylsulfanyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-benzylsulfanyl-3,4-dihydro-1H-isochromene is c1ccc(CSC2OCCc3ccccc32)cc1.
What is the InChIKey of 1-benzylsulfanyl-3,4-dihydro-1H-isochromene?
The InChIKey is WMNQKYFWHXMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-2-6-13(7-3-1)12-18-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16H,10-12H2.
What are the key properties of 1-benzylsulfanyl-3,4-dihydro-1H-isochromene?
1-benzylsulfanyl-3,4-dihydro-1H-isochromene has a molecular weight of 256.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 12676913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).