(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol

C12H21F3O2S2 — CID 102263070

IUPAC(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol
SMILESO=S1CCCS[C@@H]1[C@@H](CCCCCCO)C(F)(F)F
InChIInChI=1S/C12H21F3O2S2/c13-12(14,15)10(6-3-1-2-4-7-16)11-18-8-5-9-19(11)17/h10-11,16H,1-9H2/t10-,11+,19?/m1/s1
InChIKeyPOHQJOXWZZZTHI-SWVITMIESA-N
MW318.43 g/mol
LogP3.32
Rot. Bonds7

About (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol

(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol (PubChem CID 102263070) has the molecular formula C12H21F3O2S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol.

Molecular Properties

Compound Name(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol
PubChem CID102263070
Molecular FormulaC12H21F3O2S2
Molecular Weight318.43 g/mol
Exact Mass318.09
IUPAC Name(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol
SMILESO=S1CCCS[C@@H]1[C@@H](CCCCCCO)C(F)(F)F
InChIInChI=1S/C12H21F3O2S2/c13-12(14,15)10(6-3-1-2-4-7-16)11-18-8-5-9-19(11)17/h10-11,16H,1-9H2/t10-,11+,19?/m1/s1
InChIKeyPOHQJOXWZZZTHI-SWVITMIESA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol?
The IUPAC name of (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol (CID 102263070) is (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol.
What is the SMILES notation for (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol?
The canonical SMILES for (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol is O=S1CCCS[C@@H]1[C@@H](CCCCCCO)C(F)(F)F.
What is the InChIKey of (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol?
The InChIKey is POHQJOXWZZZTHI-SWVITMIESA-N. The full InChI is InChI=1S/C12H21F3O2S2/c13-12(14,15)10(6-3-1-2-4-7-16)11-18-8-5-9-19(11)17/h10-11,16H,1-9H2/t10-,11+,19?/m1/s1.
What are the key properties of (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol?
(7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol has a molecular weight of 318.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octan-1-ol is sourced from PubChem (CID 102263070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).