4,4-dimethyl-3-phenylhexane-3-thiol

C14H22S — CID 163513171

IUPAC4,4-dimethyl-3-phenylhexane-3-thiol
SMILESCCC(C)(C)C(S)(CC)c1ccccc1
InChIInChI=1S/C14H22S/c1-5-13(3,4)14(15,6-2)12-10-8-7-9-11-12/h7-11,15H,5-6H2,1-4H3
InChIKeyDELBLPGFHVHLQQ-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.66
Rot. Bonds4

About 4,4-dimethyl-3-phenylhexane-3-thiol

4,4-dimethyl-3-phenylhexane-3-thiol (PubChem CID 163513171) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 4,4-dimethyl-3-phenylhexane-3-thiol.

Molecular Properties

Compound Name4,4-dimethyl-3-phenylhexane-3-thiol
PubChem CID163513171
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name4,4-dimethyl-3-phenylhexane-3-thiol
SMILESCCC(C)(C)C(S)(CC)c1ccccc1
InChIInChI=1S/C14H22S/c1-5-13(3,4)14(15,6-2)12-10-8-7-9-11-12/h7-11,15H,5-6H2,1-4H3
InChIKeyDELBLPGFHVHLQQ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.66
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

3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892
(3-ethyl-4,4-dimethylhexan-3-yl)benzene
CID 147184303
ethane;3-methylpentan-3-ylbenzene
CID 90745317
1-(4-tert-butylphenyl)-1-phenylpropan-1-amine
CID 63408284
1-methyl-4-(2-phenylbutan-2-yl)benzene
CID 173298051
1,3-bis(2-phenylbutan-2-yl)benzene;methane
CID 144908035
3-phenylpentan-3-amine;2-phenylpropan-2-amine
CID 67930723
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976
(1,4-dimethoxy-2,3-dimethyl-3-phenylbutan-2-yl)benzene
CID 131848966
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
1,1-diphenylethanamine
CID 12761172
[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 18739287

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-phenylhexane-3-thiol?
The IUPAC name of 4,4-dimethyl-3-phenylhexane-3-thiol (CID 163513171) is 4,4-dimethyl-3-phenylhexane-3-thiol.
What is the SMILES notation for 4,4-dimethyl-3-phenylhexane-3-thiol?
The canonical SMILES for 4,4-dimethyl-3-phenylhexane-3-thiol is CCC(C)(C)C(S)(CC)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-3-phenylhexane-3-thiol?
The InChIKey is DELBLPGFHVHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-5-13(3,4)14(15,6-2)12-10-8-7-9-11-12/h7-11,15H,5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-phenylhexane-3-thiol?
4,4-dimethyl-3-phenylhexane-3-thiol has a molecular weight of 222.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-phenylhexane-3-thiol is sourced from PubChem (CID 163513171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).