benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate

C21H32O4S — CID 101497186

IUPACbenzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate
SMILESCCCCCCCC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4S/c1-2-3-4-5-6-10-14-19-15-11-16-26(23,24)20(19)21(22)25-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,2-6,10-11,14-17H2,1H3/t19-,20+/m1/s1
InChIKeyPMPBHDRKLIAQTI-UXHICEINSA-N
MW380.55 g/mol
LogP4.67
Rot. Bonds10

About benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate

benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate (PubChem CID 101497186) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate
PubChem CID101497186
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Namebenzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate
SMILESCCCCCCCC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H32O4S/c1-2-3-4-5-6-10-14-19-15-11-16-26(23,24)20(19)21(22)25-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,2-6,10-11,14-17H2,1H3/t19-,20+/m1/s1
InChIKeyPMPBHDRKLIAQTI-UXHICEINSA-N
XLogP4.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 891523
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CID 22026127
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl 2-octylsulfonylacetate
CID 479451
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288
ethyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
CID 134142691
Ralfuranone E
CID 139584275
Benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
CID 155929847

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate (CID 101497186) is benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate is CCCCCCCC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate?
The InChIKey is PMPBHDRKLIAQTI-UXHICEINSA-N. The full InChI is InChI=1S/C21H32O4S/c1-2-3-4-5-6-10-14-19-15-11-16-26(23,24)20(19)21(22)25-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,2-6,10-11,14-17H2,1H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate?
benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate has a molecular weight of 380.55 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate is sourced from PubChem (CID 101497186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).