2,5-di(propan-2-yl)benzenethiol

C12H18S — CID 14400699

IUPAC2,5-di(propan-2-yl)benzenethiol
SMILESCC(C)c1ccc(C(C)C)c(S)c1
InChIInChI=1S/C12H18S/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3
InChIKeyLQJDVDSXZFMRRQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.22
Rot. Bonds2

About 2,5-di(propan-2-yl)benzenethiol

2,5-di(propan-2-yl)benzenethiol (PubChem CID 14400699) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)benzenethiol.

Molecular Properties

Compound Name2,5-di(propan-2-yl)benzenethiol
PubChem CID14400699
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name2,5-di(propan-2-yl)benzenethiol
SMILESCC(C)c1ccc(C(C)C)c(S)c1
InChIInChI=1S/C12H18S/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3
InChIKeyLQJDVDSXZFMRRQ-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.22
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 2,5-di(propan-2-yl)benzenethiol?
The IUPAC name of 2,5-di(propan-2-yl)benzenethiol (CID 14400699) is 2,5-di(propan-2-yl)benzenethiol.
What is the SMILES notation for 2,5-di(propan-2-yl)benzenethiol?
The canonical SMILES for 2,5-di(propan-2-yl)benzenethiol is CC(C)c1ccc(C(C)C)c(S)c1.
What is the InChIKey of 2,5-di(propan-2-yl)benzenethiol?
The InChIKey is LQJDVDSXZFMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)benzenethiol?
2,5-di(propan-2-yl)benzenethiol has a molecular weight of 194.34 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)benzenethiol is sourced from PubChem (CID 14400699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).