1-bromo-4-tert-butylsulfanyl-2-methylbenzene

C11H15BrS — CID 121220452

IUPAC1-bromo-4-tert-butylsulfanyl-2-methylbenzene
SMILESCc1cc(SC(C)(C)C)ccc1Br
InChIInChI=1S/C11H15BrS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,1-4H3
InChIKeyGZAPICWPNSOSQI-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.65
Rot. Bonds1

About 1-bromo-4-tert-butylsulfanyl-2-methylbenzene

1-bromo-4-tert-butylsulfanyl-2-methylbenzene (PubChem CID 121220452) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-bromo-4-tert-butylsulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butylsulfanyl-2-methylbenzene
PubChem CID121220452
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-bromo-4-tert-butylsulfanyl-2-methylbenzene
SMILESCc1cc(SC(C)(C)C)ccc1Br
InChIInChI=1S/C11H15BrS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,1-4H3
InChIKeyGZAPICWPNSOSQI-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-tert-butylsulfanyl-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
1,4-bis(tert-butylsulfanyl)benzene
CID 784937
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
CID 88825689
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81282217
S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
CID 86620291
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
CID 63805372
1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane
CID 176941673
2-bromo-5-tert-butylsulfanylpyridine
CID 18427286
6-tert-butylsulfanylquinoxaline
CID 89460320
2-(4-bromo-3-methylphenyl)-2-methylpropan-1-ol
CID 117359057

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylsulfanyl-2-methylbenzene?
The IUPAC name of 1-bromo-4-tert-butylsulfanyl-2-methylbenzene (CID 121220452) is 1-bromo-4-tert-butylsulfanyl-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-tert-butylsulfanyl-2-methylbenzene?
The canonical SMILES for 1-bromo-4-tert-butylsulfanyl-2-methylbenzene is Cc1cc(SC(C)(C)C)ccc1Br.
What is the InChIKey of 1-bromo-4-tert-butylsulfanyl-2-methylbenzene?
The InChIKey is GZAPICWPNSOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-bromo-4-tert-butylsulfanyl-2-methylbenzene?
1-bromo-4-tert-butylsulfanyl-2-methylbenzene has a molecular weight of 259.21 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylsulfanyl-2-methylbenzene is sourced from PubChem (CID 121220452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).