4-(5-tert-butyl-2-methylphenyl)butane-1-thiol

C15H24S — CID 94686954

IUPAC4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
SMILESCc1ccc(C(C)(C)C)cc1CCCCS
InChIInChI=1S/C15H24S/c1-12-8-9-14(15(2,3)4)11-13(12)7-5-6-10-16/h8-9,11,16H,5-7,10H2,1-4H3
InChIKeyPHBPIDXBYDQPOV-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.55
Rot. Bonds4

About 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol

4-(5-tert-butyl-2-methylphenyl)butane-1-thiol (PubChem CID 94686954) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
PubChem CID94686954
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
SMILESCc1ccc(C(C)(C)C)cc1CCCCS
InChIInChI=1S/C15H24S/c1-12-8-9-14(15(2,3)4)11-13(12)7-5-6-10-16/h8-9,11,16H,5-7,10H2,1-4H3
InChIKeyPHBPIDXBYDQPOV-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
CID 115224198
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
CID 95461659
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]ethanesulfonamide
CID 110787933

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol (CID 94686954) is 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol is Cc1ccc(C(C)(C)C)cc1CCCCS.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol?
The InChIKey is PHBPIDXBYDQPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-12-8-9-14(15(2,3)4)11-13(12)7-5-6-10-16/h8-9,11,16H,5-7,10H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol?
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol has a molecular weight of 236.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)butane-1-thiol is sourced from PubChem (CID 94686954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).