1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene

C12H16OS — CID 11735933

IUPAC1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene
SMILESCc1ccc(C(=S=O)C(C)(C)C)cc1
InChIInChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)11(14-13)12(2,3)4/h5-8H,1-4H3
InChIKeyRMZOPARBLLXKOR-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.77
Rot. Bonds1

About 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene

1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene (PubChem CID 11735933) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene
PubChem CID11735933
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene
SMILESCc1ccc(C(=S=O)C(C)(C)C)cc1
InChIInChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)11(14-13)12(2,3)4/h5-8H,1-4H3
InChIKeyRMZOPARBLLXKOR-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(2,2-dimethyl-1-sulfinylpropyl)benzene
CID 13050046
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
phosphenous acid;1,4-xylene
CID 88744725
tert-butylsulfanyl-(4-methylphenyl)methaneselone
CID 10084546
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
1-(1-diazo-2,2-dimethylpropyl)-4-methylbenzene
CID 71341126

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene (CID 11735933) is 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene is Cc1ccc(C(=S=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene?
The InChIKey is RMZOPARBLLXKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)11(14-13)12(2,3)4/h5-8H,1-4H3.
What are the key properties of 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene?
1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene has a molecular weight of 208.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1-sulfinylpropyl)-4-methylbenzene is sourced from PubChem (CID 11735933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).