1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene

C10H10OS — CID 134894533

IUPAC1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
SMILESCC#C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C10H10OS/c1-3-8-12(11)10-6-4-9(2)5-7-10/h4-7H,1-2H3/t12-/m1/s1
InChIKeyULUZADCXDSHVNC-GFCCVEGCSA-N
MW178.26 g/mol
LogP2.08
Rot. Bonds1

About 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene

1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene (PubChem CID 134894533) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
PubChem CID134894533
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
SMILESCC#C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C10H10OS/c1-3-8-12(11)10-6-4-9(2)5-7-10/h4-7H,1-2H3/t12-/m1/s1
InChIKeyULUZADCXDSHVNC-GFCCVEGCSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.08
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-[(R)-ethynylsulfinyl]-4-methylbenzene
CID 11137478
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
but-2-ynyl 4-methylbenzenesulfinate
CID 131844431
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
4-methylaniline;sulfur trioxide
CID 158922912
chloromercury(1+);4-methylbenzenesulfinate
CID 134889927

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene (CID 134894533) is 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene is CC#C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene?
The InChIKey is ULUZADCXDSHVNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C10H10OS/c1-3-8-12(11)10-6-4-9(2)5-7-10/h4-7H,1-2H3/t12-/m1/s1.
What are the key properties of 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene?
1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene has a molecular weight of 178.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene is sourced from PubChem (CID 134894533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).