2-bromobenzenethiol;1,2,4-trimethylbenzene

C15H17BrS — CID 145260603

IUPAC2-bromobenzenethiol;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Sc1ccccc1Br
InChIInChI=1S/C9H12.C6H5BrS/c1-7-4-5-8(2)9(3)6-7;7-5-3-1-2-4-6(5)8/h4-6H,1-3H3;1-4,8H
InChIKeyKPPLJDALAAKDNR-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.35
Rot. Bonds

About 2-bromobenzenethiol;1,2,4-trimethylbenzene

2-bromobenzenethiol;1,2,4-trimethylbenzene (PubChem CID 145260603) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-bromobenzenethiol;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name2-bromobenzenethiol;1,2,4-trimethylbenzene
PubChem CID145260603
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name2-bromobenzenethiol;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Sc1ccccc1Br
InChIInChI=1S/C9H12.C6H5BrS/c1-7-4-5-8(2)9(3)6-7;7-5-3-1-2-4-6(5)8/h4-6H,1-3H3;1-4,8H
InChIKeyKPPLJDALAAKDNR-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzenethiol;1,2,4-trimethylbenzene?
The IUPAC name of 2-bromobenzenethiol;1,2,4-trimethylbenzene (CID 145260603) is 2-bromobenzenethiol;1,2,4-trimethylbenzene.
What is the SMILES notation for 2-bromobenzenethiol;1,2,4-trimethylbenzene?
The canonical SMILES for 2-bromobenzenethiol;1,2,4-trimethylbenzene is Cc1ccc(C)c(C)c1.Sc1ccccc1Br.
What is the InChIKey of 2-bromobenzenethiol;1,2,4-trimethylbenzene?
The InChIKey is KPPLJDALAAKDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H5BrS/c1-7-4-5-8(2)9(3)6-7;7-5-3-1-2-4-6(5)8/h4-6H,1-3H3;1-4,8H.
What are the key properties of 2-bromobenzenethiol;1,2,4-trimethylbenzene?
2-bromobenzenethiol;1,2,4-trimethylbenzene has a molecular weight of 309.27 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzenethiol;1,2,4-trimethylbenzene is sourced from PubChem (CID 145260603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).