methyl 3-[bis(phenylsulfanyl)methyl]octanoate

C22H28O2S2 — CID 12608732

IUPACmethyl 3-[bis(phenylsulfanyl)methyl]octanoate
SMILESCCCCCC(CC(=O)OC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28O2S2/c1-3-4-7-12-18(17-21(23)24-2)22(25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h5-6,8-11,13-16,18,22H,3-4,7,12,17H2,1-2H3
InChIKeyLWCXKAAQIVIKRO-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.66
Rot. Bonds11

About methyl 3-[bis(phenylsulfanyl)methyl]octanoate

methyl 3-[bis(phenylsulfanyl)methyl]octanoate (PubChem CID 12608732) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is methyl 3-[bis(phenylsulfanyl)methyl]octanoate.

Molecular Properties

Compound Namemethyl 3-[bis(phenylsulfanyl)methyl]octanoate
PubChem CID12608732
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[bis(phenylsulfanyl)methyl]octanoate
SMILESCCCCCC(CC(=O)OC)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28O2S2/c1-3-4-7-12-18(17-21(23)24-2)22(25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h5-6,8-11,13-16,18,22H,3-4,7,12,17H2,1-2H3
InChIKeyLWCXKAAQIVIKRO-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
6-(4-Benzylphenyl)sulfanylhexanoic acid
CID 15667433
6-[4-(3-Phenylpropyl)phenyl]sulfanylhexanoic acid
CID 15667434
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(phenylsulfanyl)methyl]octanoate?
The IUPAC name of methyl 3-[bis(phenylsulfanyl)methyl]octanoate (CID 12608732) is methyl 3-[bis(phenylsulfanyl)methyl]octanoate.
What is the SMILES notation for methyl 3-[bis(phenylsulfanyl)methyl]octanoate?
The canonical SMILES for methyl 3-[bis(phenylsulfanyl)methyl]octanoate is CCCCCC(CC(=O)OC)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl 3-[bis(phenylsulfanyl)methyl]octanoate?
The InChIKey is LWCXKAAQIVIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S2/c1-3-4-7-12-18(17-21(23)24-2)22(25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h5-6,8-11,13-16,18,22H,3-4,7,12,17H2,1-2H3.
What are the key properties of methyl 3-[bis(phenylsulfanyl)methyl]octanoate?
methyl 3-[bis(phenylsulfanyl)methyl]octanoate has a molecular weight of 388.60 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(phenylsulfanyl)methyl]octanoate is sourced from PubChem (CID 12608732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).