1,1,1-trifluoroundecane-2-thiol

C11H21F3S — CID 139974257

IUPAC1,1,1-trifluoroundecane-2-thiol
SMILESCCCCCCCCCC(S)C(F)(F)F
InChIInChI=1S/C11H21F3S/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyURRPGAPAABSNKP-UHFFFAOYSA-N
MW242.35 g/mol
LogP4.99
Rot. Bonds8

About 1,1,1-trifluoroundecane-2-thiol

1,1,1-trifluoroundecane-2-thiol (PubChem CID 139974257) has the molecular formula C11H21F3S and a molecular weight of 242.35 g/mol. Its IUPAC name is 1,1,1-trifluoroundecane-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluoroundecane-2-thiol
PubChem CID139974257
Molecular FormulaC11H21F3S
Molecular Weight242.35 g/mol
Exact Mass242.13
IUPAC Name1,1,1-trifluoroundecane-2-thiol
SMILESCCCCCCCCCC(S)C(F)(F)F
InChIInChI=1S/C11H21F3S/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyURRPGAPAABSNKP-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.99
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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(2R)-2-bromo-1,1,1-trifluorodecane
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(2R)-1,1,1-trifluoroundecan-2-ol
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(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
(9S,10S)-octadecane-9,10-dithiol
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docosane-10,11-dithiol
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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoroundecane-2-thiol?
The IUPAC name of 1,1,1-trifluoroundecane-2-thiol (CID 139974257) is 1,1,1-trifluoroundecane-2-thiol.
What is the SMILES notation for 1,1,1-trifluoroundecane-2-thiol?
The canonical SMILES for 1,1,1-trifluoroundecane-2-thiol is CCCCCCCCCC(S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroundecane-2-thiol?
The InChIKey is URRPGAPAABSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3S/c1-2-3-4-5-6-7-8-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 1,1,1-trifluoroundecane-2-thiol?
1,1,1-trifluoroundecane-2-thiol has a molecular weight of 242.35 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroundecane-2-thiol is sourced from PubChem (CID 139974257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).