2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene

C17H18OS — CID 54763476

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene
SMILESCc1ccc(SCC2CCc3ccccc3O2)cc1
InChIInChI=1S/C17H18OS/c1-13-6-10-16(11-7-13)19-12-15-9-8-14-4-2-3-5-17(14)18-15/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyGJOJGCRGLLPSPC-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.48
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene

2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene (PubChem CID 54763476) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene
PubChem CID54763476
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene
SMILESCc1ccc(SCC2CCc3ccccc3O2)cc1
InChIInChI=1S/C17H18OS/c1-13-6-10-16(11-7-13)19-12-15-9-8-14-4-2-3-5-17(14)18-15/h2-7,10-11,15H,8-9,12H2,1H3
InChIKeyGJOJGCRGLLPSPC-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene (CID 54763476) is 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene is Cc1ccc(SCC2CCc3ccccc3O2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene?
The InChIKey is GJOJGCRGLLPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-13-6-10-16(11-7-13)19-12-15-9-8-14-4-2-3-5-17(14)18-15/h2-7,10-11,15H,8-9,12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene?
2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene has a molecular weight of 270.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 54763476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).