5-butylsulfanyl-2-methylbenzenethiol

C11H16S2 — CID 155373301

IUPAC5-butylsulfanyl-2-methylbenzenethiol
SMILESCCCCSc1ccc(C)c(S)c1
InChIInChI=1S/C11H16S2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyDGUPDEOCMWONLN-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.18
Rot. Bonds4

About 5-butylsulfanyl-2-methylbenzenethiol

5-butylsulfanyl-2-methylbenzenethiol (PubChem CID 155373301) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 5-butylsulfanyl-2-methylbenzenethiol.

Molecular Properties

Compound Name5-butylsulfanyl-2-methylbenzenethiol
PubChem CID155373301
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name5-butylsulfanyl-2-methylbenzenethiol
SMILESCCCCSc1ccc(C)c(S)c1
InChIInChI=1S/C11H16S2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyDGUPDEOCMWONLN-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-2-methylbenzenethiol?
The IUPAC name of 5-butylsulfanyl-2-methylbenzenethiol (CID 155373301) is 5-butylsulfanyl-2-methylbenzenethiol.
What is the SMILES notation for 5-butylsulfanyl-2-methylbenzenethiol?
The canonical SMILES for 5-butylsulfanyl-2-methylbenzenethiol is CCCCSc1ccc(C)c(S)c1.
What is the InChIKey of 5-butylsulfanyl-2-methylbenzenethiol?
The InChIKey is DGUPDEOCMWONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-3-4-7-13-10-6-5-9(2)11(12)8-10/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 5-butylsulfanyl-2-methylbenzenethiol?
5-butylsulfanyl-2-methylbenzenethiol has a molecular weight of 212.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-2-methylbenzenethiol is sourced from PubChem (CID 155373301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).