S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate

C18H32OS3 — CID 102103693

IUPACS-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate
SMILESCCCCCCCCCCC(C=C1SCCCS1)C(=O)SC
InChIInChI=1S/C18H32OS3/c1-3-4-5-6-7-8-9-10-12-16(18(19)20-2)15-17-21-13-11-14-22-17/h15-16H,3-14H2,1-2H3
InChIKeyQHBLFNCJDACYFS-UHFFFAOYSA-N
MW360.65 g/mol
LogP6.73
Rot. Bonds11

About S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate

S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate (PubChem CID 102103693) has the molecular formula C18H32OS3 and a molecular weight of 360.65 g/mol. Its IUPAC name is S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate.

Molecular Properties

Compound NameS-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate
PubChem CID102103693
Molecular FormulaC18H32OS3
Molecular Weight360.65 g/mol
Exact Mass360.16
IUPAC NameS-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate
SMILESCCCCCCCCCCC(C=C1SCCCS1)C(=O)SC
InChIInChI=1S/C18H32OS3/c1-3-4-5-6-7-8-9-10-12-16(18(19)20-2)15-17-21-13-11-14-22-17/h15-16H,3-14H2,1-2H3
InChIKeyQHBLFNCJDACYFS-UHFFFAOYSA-N
XLogP6.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate
CID 129265074
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
8-ethenyldocosan-7-one
CID 142765848
ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran
CID 143716551
5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran
CID 143716523
2-dodecylnonadecanamide
CID 175503182
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
3-methylsulfanyldecan-2-one
CID 13111915

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate?
The IUPAC name of S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate (CID 102103693) is S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate.
What is the SMILES notation for S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate?
The canonical SMILES for S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate is CCCCCCCCCCC(C=C1SCCCS1)C(=O)SC.
What is the InChIKey of S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate?
The InChIKey is QHBLFNCJDACYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OS3/c1-3-4-5-6-7-8-9-10-12-16(18(19)20-2)15-17-21-13-11-14-22-17/h15-16H,3-14H2,1-2H3.
What are the key properties of S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate?
S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate has a molecular weight of 360.65 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate is sourced from PubChem (CID 102103693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).