methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate

C19H36O2S — CID 170848338

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

About methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate

methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate (PubChem CID 170848338) has the molecular formula C19H36O2S and a molecular weight of 328.56 g/mol. Its IUPAC name is methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
PubChem CID170848338
Molecular FormulaC19H36O2S
Molecular Weight328.56 g/mol
Exact Mass328.24
IUPAC Namemethyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
SMILESCCCCCCCC[C@@H]1S[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2S/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyDOHOURLSQCPHLC-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'}

Analyze methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
CID 170849229
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate (CID 170848338) is methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate is CCCCCCCC[C@@H]1S[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate?
The InChIKey is DOHOURLSQCPHLC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36O2S/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate?
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate 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 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate is sourced from PubChem (CID 170848338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).