O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate

C21H37ClF2O2S2 — CID 102134872

IUPACO-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)SC(=O)C(F)(F)Cl
InChIInChI=1S/C21H37ClF2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(27)28-19(25)21(22,23)24/h2-18H2,1H3
InChIKeyDNPCQDYCAGVBKU-UHFFFAOYSA-N
MW459.11 g/mol
LogP8.64
Rot. Bonds18

About O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate

O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate (PubChem CID 102134872) has the molecular formula C21H37ClF2O2S2 and a molecular weight of 459.11 g/mol. Its IUPAC name is O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate
PubChem CID102134872
Molecular FormulaC21H37ClF2O2S2
Molecular Weight459.11 g/mol
Exact Mass458.19
IUPAC NameO-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)SC(=O)C(F)(F)Cl
InChIInChI=1S/C21H37ClF2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(27)28-19(25)21(22,23)24/h2-18H2,1H3
InChIKeyDNPCQDYCAGVBKU-UHFFFAOYSA-N
XLogP8.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-octadecyl trifluoromethylsulfanylmethanethioate
CID 102114582
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate?
The IUPAC name of O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate (CID 102134872) is O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate.
What is the SMILES notation for O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate?
The canonical SMILES for O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate is CCCCCCCCCCCCCCCCCCOC(=S)SC(=O)C(F)(F)Cl.
What is the InChIKey of O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate?
The InChIKey is DNPCQDYCAGVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClF2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(27)28-19(25)21(22,23)24/h2-18H2,1H3.
What are the key properties of O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate?
O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate has a molecular weight of 459.11 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-octadecyl (2-chloro-2,2-difluoroacetyl)sulfanylmethanethioate is sourced from PubChem (CID 102134872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).