3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid

C11H13F3O4S2 — CID 87930370

IUPAC3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(S)(S)CCOc1ccccc1
InChIInChI=1S/C9H12O2S2.C2HF3O2/c10-9(12,13)6-7-11-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,10,12-13H,6-7H2;(H,6,7)
InChIKeyLLTGKQHWSRZZLQ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.59
Rot. Bonds4

About 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid

3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87930370) has the molecular formula C11H13F3O4S2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID87930370
Molecular FormulaC11H13F3O4S2
Molecular Weight330.35 g/mol
Exact Mass330.02
IUPAC Name3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(S)(S)CCOc1ccccc1
InChIInChI=1S/C9H12O2S2.C2HF3O2/c10-9(12,13)6-7-11-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,10,12-13H,6-7H2;(H,6,7)
InChIKeyLLTGKQHWSRZZLQ-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-5-phenoxypentan-3-one
CID 94504736
anisole;2,2,2-trifluoroacetic acid
CID 66633105
3-methyl-1-phenoxypentan-3-ol
CID 139819683
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
2-ethyl-2-(2-phenoxyethylamino)butanoic acid
CID 78974687
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
2-(2-phenoxyethylamino)acetic acid
CID 13236095

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid (CID 87930370) is 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(S)(S)CCOc1ccccc1.
What is the InChIKey of 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is LLTGKQHWSRZZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2.C2HF3O2/c10-9(12,13)6-7-11-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,10,12-13H,6-7H2;(H,6,7).
What are the key properties of 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid?
3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 330.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1,1-bis(sulfanyl)propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87930370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).