1-[(R)-ethynylsulfinyl]-4-methylbenzene

C9H8OS — CID 11137478

IUPAC1-[(R)-ethynylsulfinyl]-4-methylbenzene
SMILESC#C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C9H8OS/c1-3-11(10)9-6-4-8(2)5-7-9/h1,4-7H,2H3/t11-/m1/s1
InChIKeyUUBXCGJXEGMPMI-LLVKDONJSA-N
MW164.23 g/mol
LogP1.69
Rot. Bonds1

About 1-[(R)-ethynylsulfinyl]-4-methylbenzene

1-[(R)-ethynylsulfinyl]-4-methylbenzene (PubChem CID 11137478) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-[(R)-ethynylsulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-ethynylsulfinyl]-4-methylbenzene
PubChem CID11137478
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name1-[(R)-ethynylsulfinyl]-4-methylbenzene
SMILESC#C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C9H8OS/c1-3-11(10)9-6-4-8(2)5-7-9/h1,4-7H,2H3/t11-/m1/s1
InChIKeyUUBXCGJXEGMPMI-LLVKDONJSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
CID 134894533
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
ethane;1-(4-methylphenyl)sulfinylpiperidine
CID 178050291
1-methyl-4-(sulfinoamino)benzene
CID 19072501
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
chloromercury(1+);4-methylbenzenesulfinate
CID 134889927
1-[(E)-but-2-enyl]sulfinyl-4-methylbenzene
CID 15250886

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-ethynylsulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-ethynylsulfinyl]-4-methylbenzene (CID 11137478) is 1-[(R)-ethynylsulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-ethynylsulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-ethynylsulfinyl]-4-methylbenzene is C#C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-ethynylsulfinyl]-4-methylbenzene?
The InChIKey is UUBXCGJXEGMPMI-LLVKDONJSA-N. The full InChI is InChI=1S/C9H8OS/c1-3-11(10)9-6-4-8(2)5-7-9/h1,4-7H,2H3/t11-/m1/s1.
What are the key properties of 1-[(R)-ethynylsulfinyl]-4-methylbenzene?
1-[(R)-ethynylsulfinyl]-4-methylbenzene has a molecular weight of 164.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-ethynylsulfinyl]-4-methylbenzene is sourced from PubChem (CID 11137478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).