4-tert-butyldecane-1-thiol

C14H30S — CID 88900785

IUPAC4-tert-butyldecane-1-thiol
SMILESCCCCCCC(CCCS)C(C)(C)C
InChIInChI=1S/C14H30S/c1-5-6-7-8-10-13(11-9-12-15)14(2,3)4/h13,15H,5-12H2,1-4H3
InChIKeyRUNICWQMGMGWMI-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.33
Rot. Bonds8

About 4-tert-butyldecane-1-thiol

4-tert-butyldecane-1-thiol (PubChem CID 88900785) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 4-tert-butyldecane-1-thiol.

Molecular Properties

Compound Name4-tert-butyldecane-1-thiol
PubChem CID88900785
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name4-tert-butyldecane-1-thiol
SMILESCCCCCCC(CCCS)C(C)(C)C
InChIInChI=1S/C14H30S/c1-5-6-7-8-10-13(11-9-12-15)14(2,3)4/h13,15H,5-12H2,1-4H3
InChIKeyRUNICWQMGMGWMI-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.33
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

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azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
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4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
CID 57048669
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
4-ethyldecane-1-thiol
CID 87200065
3-nonylhexane-1,6-dithiol
CID 88810503
3-(trichloromethyl)undecane-1-thiol
CID 150544177
9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427
4-tert-butylundecanoic acid
CID 175010843

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyldecane-1-thiol?
The IUPAC name of 4-tert-butyldecane-1-thiol (CID 88900785) is 4-tert-butyldecane-1-thiol.
What is the SMILES notation for 4-tert-butyldecane-1-thiol?
The canonical SMILES for 4-tert-butyldecane-1-thiol is CCCCCCC(CCCS)C(C)(C)C.
What is the InChIKey of 4-tert-butyldecane-1-thiol?
The InChIKey is RUNICWQMGMGWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-5-6-7-8-10-13(11-9-12-15)14(2,3)4/h13,15H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyldecane-1-thiol?
4-tert-butyldecane-1-thiol has a molecular weight of 230.46 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyldecane-1-thiol is sourced from PubChem (CID 88900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).