2-ethyl-5-methylbenzenethiol

C9H12S — CID 91873863

IUPAC2-ethyl-5-methylbenzenethiol
SMILESCCc1ccc(C)cc1S
InChIInChI=1S/C9H12S/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3
InChIKeyMADCMMAMNVDLGF-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.85
Rot. Bonds1

About 2-ethyl-5-methylbenzenethiol

2-ethyl-5-methylbenzenethiol (PubChem CID 91873863) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 2-ethyl-5-methylbenzenethiol.

Molecular Properties

Compound Name2-ethyl-5-methylbenzenethiol
PubChem CID91873863
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name2-ethyl-5-methylbenzenethiol
SMILESCCc1ccc(C)cc1S
InChIInChI=1S/C9H12S/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3
InChIKeyMADCMMAMNVDLGF-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.85
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-butyl-5-methylbenzenethiol
CID 126697745
1,2-diethyl-4-methylbenzene;methane
CID 174446118
5-amino-2-ethylbenzenethiol
CID 13245129
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
ethane;2-ethyl-5-methylphenol
CID 142001660
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1,2-diethyl-4-methylbenzene;N-methylethanamine
CID 164855873
2-ethyl-1-(iodomethyl)-4-methylbenzene
CID 91883824
1-(2-ethyl-5-methylphenyl)pyrrolidine
CID 89060262
2-ethyl-N,N,5-trimethylaniline
CID 59382459

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylbenzenethiol?
The IUPAC name of 2-ethyl-5-methylbenzenethiol (CID 91873863) is 2-ethyl-5-methylbenzenethiol.
What is the SMILES notation for 2-ethyl-5-methylbenzenethiol?
The canonical SMILES for 2-ethyl-5-methylbenzenethiol is CCc1ccc(C)cc1S.
What is the InChIKey of 2-ethyl-5-methylbenzenethiol?
The InChIKey is MADCMMAMNVDLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-methylbenzenethiol?
2-ethyl-5-methylbenzenethiol has a molecular weight of 152.26 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylbenzenethiol is sourced from PubChem (CID 91873863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).