4-propan-2-ylbenzenethiol

C9H12S — CID 521251

IUPAC4-propan-2-ylbenzenethiol
SMILESCC(C)c1ccc(S)cc1
InChIInChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChIKeyAPDUDRFJNCIWAG-UHFFFAOYSA-N
MW152.26 g/mol
LogP3.10
Rot. Bonds1

About 4-propan-2-ylbenzenethiol

4-propan-2-ylbenzenethiol (PubChem CID 521251) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 4-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name4-propan-2-ylbenzenethiol
PubChem CID521251
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name4-propan-2-ylbenzenethiol
SMILESCC(C)c1ccc(S)cc1
InChIInChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChIKeyAPDUDRFJNCIWAG-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

Cumene
CID 7406
2-Thiocresol
CID 8712
4-Methylbenzenethiol
CID 7811
Sec-Butylbenzene
CID 8680
Toluene-3,4-dithiol
CID 10334
2,6-Dimethylthiophenol
CID 61045
1-Phenylethanethiol
CID 141850
3-Thiocresol
CID 7930
4-Isopropylbenzenesulfonic acid
CID 6640
4-Tert-Butylbenzenethiol
CID 75454
Sodium p-cumenesulfonate
CID 23679813
2-Ethylbenzenethiol
CID 3734338

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylbenzenethiol?
The IUPAC name of 4-propan-2-ylbenzenethiol (CID 521251) is 4-propan-2-ylbenzenethiol.
What is the SMILES notation for 4-propan-2-ylbenzenethiol?
The canonical SMILES for 4-propan-2-ylbenzenethiol is CC(C)c1ccc(S)cc1.
What is the InChIKey of 4-propan-2-ylbenzenethiol?
The InChIKey is APDUDRFJNCIWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3.
What are the key properties of 4-propan-2-ylbenzenethiol?
4-propan-2-ylbenzenethiol has a molecular weight of 152.26 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbenzenethiol is sourced from PubChem (CID 521251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).