1-hydroxy-6-tritylsulfanylhexan-2-one

C25H26O2S — CID 59179865

IUPAC1-hydroxy-6-tritylsulfanylhexan-2-one
SMILESO=C(CO)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S/c26-20-24(27)18-10-11-19-28-25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,26H,10-11,18-20H2
InChIKeySXVDCQPNMVQQFZ-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.44
Rot. Bonds10

About 1-hydroxy-6-tritylsulfanylhexan-2-one

1-hydroxy-6-tritylsulfanylhexan-2-one (PubChem CID 59179865) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-hydroxy-6-tritylsulfanylhexan-2-one.

Molecular Properties

Compound Name1-hydroxy-6-tritylsulfanylhexan-2-one
PubChem CID59179865
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name1-hydroxy-6-tritylsulfanylhexan-2-one
SMILESO=C(CO)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S/c26-20-24(27)18-10-11-19-28-25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,26H,10-11,18-20H2
InChIKeySXVDCQPNMVQQFZ-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
CID 58166020
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
5-tritylsulfanylpentan-1-amine
CID 71533766
2-tritylsulfanylethanethiol
CID 59035458
ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
CID 159470895
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
CID 11562540
2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
CID 46939497
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one
CID 164875642
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-tritylsulfanylhexan-2-one?
The IUPAC name of 1-hydroxy-6-tritylsulfanylhexan-2-one (CID 59179865) is 1-hydroxy-6-tritylsulfanylhexan-2-one.
What is the SMILES notation for 1-hydroxy-6-tritylsulfanylhexan-2-one?
The canonical SMILES for 1-hydroxy-6-tritylsulfanylhexan-2-one is O=C(CO)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-hydroxy-6-tritylsulfanylhexan-2-one?
The InChIKey is SXVDCQPNMVQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2S/c26-20-24(27)18-10-11-19-28-25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,26H,10-11,18-20H2.
What are the key properties of 1-hydroxy-6-tritylsulfanylhexan-2-one?
1-hydroxy-6-tritylsulfanylhexan-2-one has a molecular weight of 390.55 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-tritylsulfanylhexan-2-one is sourced from PubChem (CID 59179865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).