benzenethiol;1-tert-butyl-3-methylbenzene

C17H22S — CID 157301000

IUPACbenzenethiol;1-tert-butyl-3-methylbenzene
SMILESCc1cccc(C(C)(C)C)c1.Sc1ccccc1
InChIInChI=1S/C11H16.C6H6S/c1-9-6-5-7-10(8-9)11(2,3)4;7-6-4-2-1-3-5-6/h5-8H,1-4H3;1-5,7H
InChIKeyBBWYEELUCRSXBH-UHFFFAOYSA-N
MW258.43 g/mol
LogP5.27
Rot. Bonds

About benzenethiol;1-tert-butyl-3-methylbenzene

benzenethiol;1-tert-butyl-3-methylbenzene (PubChem CID 157301000) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is benzenethiol;1-tert-butyl-3-methylbenzene.

Molecular Properties

Compound Namebenzenethiol;1-tert-butyl-3-methylbenzene
PubChem CID157301000
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Namebenzenethiol;1-tert-butyl-3-methylbenzene
SMILESCc1cccc(C(C)(C)C)c1.Sc1ccccc1
InChIInChI=1S/C11H16.C6H6S/c1-9-6-5-7-10(8-9)11(2,3)4;7-6-4-2-1-3-5-6/h5-8H,1-4H3;1-5,7H
InChIKeyBBWYEELUCRSXBH-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzenethiol;1-tert-butyl-4-methylbenzene
CID 158168635
ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
CID 144517532
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
potassium 3-methylbenzenethiol
CID 21119024
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
tris(tert-butylbenzene);ethane;toluene
CID 158234120
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
alumane;1,3-ditert-butylbenzene
CID 174392215
CID 172709280
CID 172709280
benzenethiol;ethane;4-methylbenzenethiol
CID 144560916
benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
CID 160733598

Frequently Asked Questions

What is the IUPAC name of benzenethiol;1-tert-butyl-3-methylbenzene?
The IUPAC name of benzenethiol;1-tert-butyl-3-methylbenzene (CID 157301000) is benzenethiol;1-tert-butyl-3-methylbenzene.
What is the SMILES notation for benzenethiol;1-tert-butyl-3-methylbenzene?
The canonical SMILES for benzenethiol;1-tert-butyl-3-methylbenzene is Cc1cccc(C(C)(C)C)c1.Sc1ccccc1.
What is the InChIKey of benzenethiol;1-tert-butyl-3-methylbenzene?
The InChIKey is BBWYEELUCRSXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C6H6S/c1-9-6-5-7-10(8-9)11(2,3)4;7-6-4-2-1-3-5-6/h5-8H,1-4H3;1-5,7H.
What are the key properties of benzenethiol;1-tert-butyl-3-methylbenzene?
benzenethiol;1-tert-butyl-3-methylbenzene has a molecular weight of 258.43 g/mol, XLogP of 5.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;1-tert-butyl-3-methylbenzene is sourced from PubChem (CID 157301000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).