(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene

C10H11F3OS — CID 143594544

IUPAC(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
SMILESOSCCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3OS/c11-10(12,13)9(6-7-15-14)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2
InChIKeyLTWSWCWZBWEZGN-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.93
Rot. Bonds4

About (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene

(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene (PubChem CID 143594544) has the molecular formula C10H11F3OS and a molecular weight of 236.26 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
PubChem CID143594544
Molecular FormulaC10H11F3OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene
SMILESOSCCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3OS/c11-10(12,13)9(6-7-15-14)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2
InChIKeyLTWSWCWZBWEZGN-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843
1-phenyl-4-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]benzene
CID 139124399
(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079
2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
CID 170770392
2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
CID 170770188
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
5,5,5-trifluoro-1-phenylpentane-1,4-diol
CID 79423436
(6,6,6-trifluoro-2,2-dimethylhexan-3-yl)benzene
CID 137470880
3,3,3-trifluoro-2-(4-phenylphenyl)propan-1-amine
CID 121467476
[2,2,2-trifluoro-1-[(2,2,2-trifluoro-1-phenylethyl)disulfanyl]ethyl]benzene
CID 87395702
(3,3,3-trifluoro-2-phenylpropyl) piperidine-1-carboxylate
CID 156905517
1-methoxy-4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]benzene
CID 139809698

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene?
The IUPAC name of (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene (CID 143594544) is (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene.
What is the SMILES notation for (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene?
The canonical SMILES for (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene is OSCCC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene?
The InChIKey is LTWSWCWZBWEZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3OS/c11-10(12,13)9(6-7-15-14)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2.
What are the key properties of (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene?
(1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene has a molecular weight of 236.26 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-hydroxysulfanylbutan-2-yl)benzene is sourced from PubChem (CID 143594544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).