O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate

C22H40O2S — CID 139807445

IUPACO-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate
SMILESCCCCCCC(C)CCCCCCCCC=CC(=S)OCC1CO1
InChIInChI=1S/C22H40O2S/c1-3-4-5-12-15-20(2)16-13-10-8-6-7-9-11-14-17-22(25)24-19-21-18-23-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3
InChIKeyQORCKQFKHQUGND-UHFFFAOYSA-N
MW368.63 g/mol
LogP7.01
Rot. Bonds17

About O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate

O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate (PubChem CID 139807445) has the molecular formula C22H40O2S and a molecular weight of 368.63 g/mol. Its IUPAC name is O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate.

Molecular Properties

Compound NameO-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate
PubChem CID139807445
Molecular FormulaC22H40O2S
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC NameO-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate
SMILESCCCCCCC(C)CCCCCCCCC=CC(=S)OCC1CO1
InChIInChI=1S/C22H40O2S/c1-3-4-5-12-15-20(2)16-13-10-8-6-7-9-11-14-17-22(25)24-19-21-18-23-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3
InChIKeyQORCKQFKHQUGND-UHFFFAOYSA-N
XLogP7.01
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate
CID 139807441
oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
CID 156787932
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
(E)-10,15-dimethyltricos-3-ene
CID 173194599
2-(oct-1-enoxymethyl)oxirane
CID 57286562
10-methylheptadec-2-enoic acid
CID 176885853
2-[[(E)-heptadec-1-enoxy]methyl]oxirane
CID 21225255
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943

Frequently Asked Questions

What is the IUPAC name of O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate?
The IUPAC name of O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate (CID 139807445) is O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate.
What is the SMILES notation for O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate?
The canonical SMILES for O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate is CCCCCCC(C)CCCCCCCCC=CC(=S)OCC1CO1.
What is the InChIKey of O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate?
The InChIKey is QORCKQFKHQUGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2S/c1-3-4-5-12-15-20(2)16-13-10-8-6-7-9-11-14-17-22(25)24-19-21-18-23-21/h14,17,20-21H,3-13,15-16,18-19H2,1-2H3.
What are the key properties of O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate?
O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate has a molecular weight of 368.63 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate is sourced from PubChem (CID 139807445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).