2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol

C12H23F3OS — CID 82958276

IUPAC2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol
SMILESCCCC(CS)(CCC)COCCC(F)(F)F
InChIInChI=1S/C12H23F3OS/c1-3-5-11(10-17,6-4-2)9-16-8-7-12(13,14)15/h17H,3-10H2,1-2H3
InChIKeyLQDUHLCDGLKERO-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.47
Rot. Bonds9

About 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol

2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol (PubChem CID 82958276) has the molecular formula C12H23F3OS and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol.

Molecular Properties

Compound Name2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol
PubChem CID82958276
Molecular FormulaC12H23F3OS
Molecular Weight272.38 g/mol
Exact Mass272.14
IUPAC Name2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol
SMILESCCCC(CS)(CCC)COCCC(F)(F)F
InChIInChI=1S/C12H23F3OS/c1-3-5-11(10-17,6-4-2)9-16-8-7-12(13,14)15/h17H,3-10H2,1-2H3
InChIKeyLQDUHLCDGLKERO-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.47
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol
CID 102723593
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
4,4-bis(propoxymethyl)hept-1-ene
CID 176894820
11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol
CID 101457918
2,2-bis(sulfanylmethyl)pentan-1-ol
CID 19373302
2-ethyl-2-(4,4,4-trifluorobutoxymethyl)butane-1-sulfonamide
CID 82794784
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
1,1,1-trifluoro-11,11-dipropyltetradecane
CID 160800982
3,3-difluoro-1-propoxybutane
CID 118261285
N-propyl-4-(3,3,3-trifluoropropoxy)butan-2-amine
CID 82955623
4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol?
The IUPAC name of 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol (CID 82958276) is 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol.
What is the SMILES notation for 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol?
The canonical SMILES for 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol is CCCC(CS)(CCC)COCCC(F)(F)F.
What is the InChIKey of 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol?
The InChIKey is LQDUHLCDGLKERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3OS/c1-3-5-11(10-17,6-4-2)9-16-8-7-12(13,14)15/h17H,3-10H2,1-2H3.
What are the key properties of 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol?
2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol has a molecular weight of 272.38 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-(3,3,3-trifluoropropoxymethyl)pentane-1-thiol is sourced from PubChem (CID 82958276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).