4-propan-2-yloxybenzenethiol

C9H12OS — CID 13058454

IUPAC4-propan-2-yloxybenzenethiol
SMILESCC(C)Oc1ccc(S)cc1
InChIInChI=1S/C9H12OS/c1-7(2)10-8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChIKeyLHJATWWCJZZRBU-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.76
Rot. Bonds2

About 4-propan-2-yloxybenzenethiol

4-propan-2-yloxybenzenethiol (PubChem CID 13058454) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-propan-2-yloxybenzenethiol.

Molecular Properties

Compound Name4-propan-2-yloxybenzenethiol
PubChem CID13058454
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4-propan-2-yloxybenzenethiol
SMILESCC(C)Oc1ccc(S)cc1
InChIInChI=1S/C9H12OS/c1-7(2)10-8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChIKeyLHJATWWCJZZRBU-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-propan-2-yloxybenzenethiol?
The IUPAC name of 4-propan-2-yloxybenzenethiol (CID 13058454) is 4-propan-2-yloxybenzenethiol.
What is the SMILES notation for 4-propan-2-yloxybenzenethiol?
The canonical SMILES for 4-propan-2-yloxybenzenethiol is CC(C)Oc1ccc(S)cc1.
What is the InChIKey of 4-propan-2-yloxybenzenethiol?
The InChIKey is LHJATWWCJZZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(2)10-8-3-5-9(11)6-4-8/h3-7,11H,1-2H3.
What are the key properties of 4-propan-2-yloxybenzenethiol?
4-propan-2-yloxybenzenethiol has a molecular weight of 168.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybenzenethiol is sourced from PubChem (CID 13058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).