3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol

C16H26OS — CID 144560670

IUPAC3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol
SMILESCCC(c1cccc(OCCCS)c1)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-5-15(16(2,3)4)13-8-6-9-14(12-13)17-10-7-11-18/h6,8-9,12,15,18H,5,7,10-11H2,1-4H3
InChIKeySCRIUKHBGVNOMC-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.93
Rot. Bonds6

About 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol

3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol (PubChem CID 144560670) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol
PubChem CID144560670
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol
SMILESCCC(c1cccc(OCCCS)c1)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-5-15(16(2,3)4)13-8-6-9-14(12-13)17-10-7-11-18/h6,8-9,12,15,18H,5,7,10-11H2,1-4H3
InChIKeySCRIUKHBGVNOMC-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane
CID 144561406
(1S)-1-(3-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 94424615
1-(1-cyclohexyloxyethoxy)-3-(2,2-dimethylpentan-3-yl)benzene
CID 123335154
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
2-amino-2-methyl-5-(3-propan-2-ylphenoxy)pentan-1-ol
CID 64802030
3-phenoxypropane-1-thiol
CID 18792707
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol?
The IUPAC name of 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol (CID 144560670) is 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol.
What is the SMILES notation for 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol?
The canonical SMILES for 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol is CCC(c1cccc(OCCCS)c1)C(C)(C)C.
What is the InChIKey of 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol?
The InChIKey is SCRIUKHBGVNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-5-15(16(2,3)4)13-8-6-9-14(12-13)17-10-7-11-18/h6,8-9,12,15,18H,5,7,10-11H2,1-4H3.
What are the key properties of 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol?
3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol has a molecular weight of 266.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpentan-3-yl)phenoxy]propane-1-thiol is sourced from PubChem (CID 144560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).