methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate

C19H36O2S — CID 170849229

IUPACmethyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
SMILESCCCCCCCCCCCC[C@@H]1S[C@H]1CCCC(=O)OC
InChIInChI=1S/C19H36O2S/c1-3-4-5-6-7-8-9-10-11-12-14-17-18(22-17)15-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyJFJPIKBIWPGRII-ROUUACIJSA-N
MW328.56 g/mol
LogP6.12
Rot. Bonds15

About methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate

methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate (PubChem CID 170849229) has the molecular formula C19H36O2S and a molecular weight of 328.56 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
PubChem CID170849229
Molecular FormulaC19H36O2S
Molecular Weight328.56 g/mol
Exact Mass328.24
IUPAC Namemethyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
SMILESCCCCCCCCCCCC[C@@H]1S[C@H]1CCCC(=O)OC
InChIInChI=1S/C19H36O2S/c1-3-4-5-6-7-8-9-10-11-12-14-17-18(22-17)15-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyJFJPIKBIWPGRII-ROUUACIJSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate (CID 170849229) is methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate is CCCCCCCCCCCC[C@@H]1S[C@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate?
The InChIKey is JFJPIKBIWPGRII-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36O2S/c1-3-4-5-6-7-8-9-10-11-12-14-17-18(22-17)15-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate?
methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate has a molecular weight of 328.56 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate is sourced from PubChem (CID 170849229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).