4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol

C16H26S — CID 95461659

IUPAC4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
SMILESCc1cc(C(C)(C)C)cc(C)c1CCCCS
InChIInChI=1S/C16H26S/c1-12-10-14(16(3,4)5)11-13(2)15(12)8-6-7-9-17/h10-11,17H,6-9H2,1-5H3
InChIKeyOXDXNMKLQWDARD-UHFFFAOYSA-N
MW250.45 g/mol
LogP4.85
Rot. Bonds4

About 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol

4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol (PubChem CID 95461659) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol.

Molecular Properties

Compound Name4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
PubChem CID95461659
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
SMILESCc1cc(C(C)(C)C)cc(C)c1CCCCS
InChIInChI=1S/C16H26S/c1-12-10-14(16(3,4)5)11-13(2)15(12)8-6-7-9-17/h10-11,17H,6-9H2,1-5H3
InChIKeyOXDXNMKLQWDARD-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.45
LogP ≤ 54.85
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

4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
CID 98015684
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
3-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]propan-1-ol
CID 115217050
4-(4-tert-butyl-2,6-dimethylphenyl)butanehydrazide
CID 116843609
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]cyclopropanamine
CID 96662677
1-(4-tert-butyl-2,6-dimethylphenyl)butan-2-ol
CID 60798417
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-2-amine
CID 60818626
5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene
CID 21043173
2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene
CID 90744569
3-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propane-1-thiol
CID 116831260

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol?
The IUPAC name of 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol (CID 95461659) is 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol.
What is the SMILES notation for 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol?
The canonical SMILES for 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol is Cc1cc(C(C)(C)C)cc(C)c1CCCCS.
What is the InChIKey of 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol?
The InChIKey is OXDXNMKLQWDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-12-10-14(16(3,4)5)11-13(2)15(12)8-6-7-9-17/h10-11,17H,6-9H2,1-5H3.
What are the key properties of 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol?
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol has a molecular weight of 250.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol is sourced from PubChem (CID 95461659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).