(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol

C6H11F3OS — CID 162604616

IUPAC(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol
SMILESCC(S)C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-4(11)2-5(10)3-6(7,8)9/h4-5,10-11H,2-3H2,1H3/t4?,5-/m1/s1
InChIKeyCNGJWOSXTRTXGZ-BRJRFNKRSA-N
MW188.21 g/mol
LogP2.01
Rot. Bonds3

About (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol

(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol (PubChem CID 162604616) has the molecular formula C6H11F3OS and a molecular weight of 188.21 g/mol. Its IUPAC name is (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol.

Molecular Properties

Compound Name(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol
PubChem CID162604616
Molecular FormulaC6H11F3OS
Molecular Weight188.21 g/mol
Exact Mass188.05
IUPAC Name(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol
SMILESCC(S)C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-4(11)2-5(10)3-6(7,8)9/h4-5,10-11H,2-3H2,1H3/t4?,5-/m1/s1
InChIKeyCNGJWOSXTRTXGZ-BRJRFNKRSA-N
XLogP2.01
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-sulfanylhexan-3-ol
CID 101345541
1,1,1-trifluoro-5-methyloctan-3-ol
CID 62607846
ethane;1,1,1-trifluoropentan-3-ol
CID 170602798
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577
cobalt;1-[di(propan-2-yl)amino]-4,4,4-trifluorobutan-2-ol
CID 169074081
1,1,1,7,7,7-hexafluoro-3,5-dimethylheptane
CID 155426955
copper;4-(dimethylamino)-1,1,1-trifluoropentan-3-ol
CID 169074035
1,1,1-trifluorododecan-3-ol
CID 62606550
1,1,1-trifluorohept-6-yn-3-ol
CID 63657299
1,3,3,3-tetrafluoropropan-1-ol;hydrate
CID 153370161
(3S)-1,1,1-trifluoro-3-iodobutane
CID 95036326
3-methyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-2-ol
CID 115922978

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol?
The IUPAC name of (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol (CID 162604616) is (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol.
What is the SMILES notation for (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol?
The canonical SMILES for (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol is CC(S)C[C@@H](O)CC(F)(F)F.
What is the InChIKey of (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol?
The InChIKey is CNGJWOSXTRTXGZ-BRJRFNKRSA-N. The full InChI is InChI=1S/C6H11F3OS/c1-4(11)2-5(10)3-6(7,8)9/h4-5,10-11H,2-3H2,1H3/t4?,5-/m1/s1.
What are the key properties of (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol?
(3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol has a molecular weight of 188.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1-trifluoro-5-sulfanylhexan-3-ol is sourced from PubChem (CID 162604616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).