2-butyl-5-methylbenzenethiol

C11H16S — CID 126697745

IUPAC2-butyl-5-methylbenzenethiol
SMILESCCCCc1ccc(C)cc1S
InChIInChI=1S/C11H16S/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8,12H,3-5H2,1-2H3
InChIKeyKIXFDASKOPRHMO-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.63
Rot. Bonds3

About 2-butyl-5-methylbenzenethiol

2-butyl-5-methylbenzenethiol (PubChem CID 126697745) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2-butyl-5-methylbenzenethiol.

Molecular Properties

Compound Name2-butyl-5-methylbenzenethiol
PubChem CID126697745
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2-butyl-5-methylbenzenethiol
SMILESCCCCc1ccc(C)cc1S
InChIInChI=1S/C11H16S/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8,12H,3-5H2,1-2H3
InChIKeyKIXFDASKOPRHMO-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.63
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

2-ethyl-5-methylbenzenethiol
CID 91873863
5-amino-2-butylbenzenethiol
CID 57226028
5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol
CID 143091769
4,5-dibutylbenzene-1,2-dithiol
CID 140787148
2-butylbenzenethiol;trihydrofluoride
CID 173024842
1,2,3,4-tetrabutylbenzene
CID 11220391
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
N-[(2-butyl-4-methylphenyl)methyl]ethanamine
CID 106659184
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
9,9-bis(4-butyl-2,3-dimethylphenyl)-2,7-dimethylfluorene
CID 140603360
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methylbenzenethiol?
The IUPAC name of 2-butyl-5-methylbenzenethiol (CID 126697745) is 2-butyl-5-methylbenzenethiol.
What is the SMILES notation for 2-butyl-5-methylbenzenethiol?
The canonical SMILES for 2-butyl-5-methylbenzenethiol is CCCCc1ccc(C)cc1S.
What is the InChIKey of 2-butyl-5-methylbenzenethiol?
The InChIKey is KIXFDASKOPRHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-methylbenzenethiol?
2-butyl-5-methylbenzenethiol has a molecular weight of 180.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methylbenzenethiol is sourced from PubChem (CID 126697745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).