benzenethiol;1-tert-butyl-4-methylbenzene

C17H22S — CID 158168635

IUPACbenzenethiol;1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1.Sc1ccccc1
InChIInChI=1S/C11H16.C6H6S/c1-9-5-7-10(8-6-9)11(2,3)4;7-6-4-2-1-3-5-6/h5-8H,1-4H3;1-5,7H
InChIKeyFXDWSJDFJRNZKQ-UHFFFAOYSA-N
MW258.43 g/mol
LogP5.27
Rot. Bonds

About benzenethiol;1-tert-butyl-4-methylbenzene

benzenethiol;1-tert-butyl-4-methylbenzene (PubChem CID 158168635) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is benzenethiol;1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Namebenzenethiol;1-tert-butyl-4-methylbenzene
PubChem CID158168635
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Namebenzenethiol;1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1.Sc1ccccc1
InChIInChI=1S/C11H16.C6H6S/c1-9-5-7-10(8-6-9)11(2,3)4;7-6-4-2-1-3-5-6/h5-8H,1-4H3;1-5,7H
InChIKeyFXDWSJDFJRNZKQ-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;ethane;4-methylbenzenethiol
CID 144560916
1-tert-butyl-4-methylbenzene
CID 163486601
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
CID 159374079
tris(tert-butylbenzene);ethane;toluene
CID 158234120
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
CID 143426148
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1-tert-butyl-4-methylbenzene;dibromozinc
CID 174651577
benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
CID 160733598
4-methylbenzenethiol;phenol
CID 174799239

Frequently Asked Questions

What is the IUPAC name of benzenethiol;1-tert-butyl-4-methylbenzene?
The IUPAC name of benzenethiol;1-tert-butyl-4-methylbenzene (CID 158168635) is benzenethiol;1-tert-butyl-4-methylbenzene.
What is the SMILES notation for benzenethiol;1-tert-butyl-4-methylbenzene?
The canonical SMILES for benzenethiol;1-tert-butyl-4-methylbenzene is Cc1ccc(C(C)(C)C)cc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;1-tert-butyl-4-methylbenzene?
The InChIKey is FXDWSJDFJRNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C6H6S/c1-9-5-7-10(8-6-9)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-4-methylbenzene?
benzenethiol;1-tert-butyl-4-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-4-methylbenzene is sourced from PubChem (CID 158168635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).