3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate

C13H11Cl2NO2S2 — CID 54492459

IUPAC3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate
SMILESO=C(OCCCc1ccccc1)Sc1nc(Cl)c(Cl)s1
InChIInChI=1S/C13H11Cl2NO2S2/c14-10-11(15)19-12(16-10)20-13(17)18-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXWRRFUQKFIGBFP-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.31
Rot. Bonds5

About 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate

3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate (PubChem CID 54492459) has the molecular formula C13H11Cl2NO2S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate.

Molecular Properties

Compound Name3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate
PubChem CID54492459
Molecular FormulaC13H11Cl2NO2S2
Molecular Weight348.28 g/mol
Exact Mass346.96
IUPAC Name3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate
SMILESO=C(OCCCc1ccccc1)Sc1nc(Cl)c(Cl)s1
InChIInChI=1S/C13H11Cl2NO2S2/c14-10-11(15)19-12(16-10)20-13(17)18-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXWRRFUQKFIGBFP-UHFFFAOYSA-N
XLogP5.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 576426
bis(3-phenylpropyl) hexanedioate
CID 59854363
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CID 66380535
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
8-phenyloctyl carbamate
CID 67180735
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate?
The IUPAC name of 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate (CID 54492459) is 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate.
What is the SMILES notation for 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate?
The canonical SMILES for 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate is O=C(OCCCc1ccccc1)Sc1nc(Cl)c(Cl)s1.
What is the InChIKey of 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate?
The InChIKey is XWRRFUQKFIGBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S2/c14-10-11(15)19-12(16-10)20-13(17)18-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate?
3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate has a molecular weight of 348.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (4,5-dichloro-1,3-thiazol-2-yl)sulfanylformate is sourced from PubChem (CID 54492459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).