4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide

C13H19NO4S2 — CID 65092857

IUPAC4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
SMILESCCS(=O)(=O)CCCOc1ccc(C(N)=S)cc1OC
InChIInChI=1S/C13H19NO4S2/c1-3-20(15,16)8-4-7-18-11-6-5-10(13(14)19)9-12(11)17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyPTWBLOPWZJOTAA-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.53
Rot. Bonds8

About 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide

4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide (PubChem CID 65092857) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
PubChem CID65092857
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
SMILESCCS(=O)(=O)CCCOc1ccc(C(N)=S)cc1OC
InChIInChI=1S/C13H19NO4S2/c1-3-20(15,16)8-4-7-18-11-6-5-10(13(14)19)9-12(11)17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,14,19)
InChIKeyPTWBLOPWZJOTAA-UHFFFAOYSA-N
XLogP1.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-(2-ethylsulfonylethoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 61058058
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
4-butoxy-3-methoxybenzamide
CID 47102628
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
2-(4-carbamothioyl-2-methoxyphenoxy)-N,N-diethylacetamide
CID 24690581

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide (CID 65092857) is 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide is CCS(=O)(=O)CCCOc1ccc(C(N)=S)cc1OC.
What is the InChIKey of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide?
The InChIKey is PTWBLOPWZJOTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-3-20(15,16)8-4-7-18-11-6-5-10(13(14)19)9-12(11)17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,14,19).
What are the key properties of 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide?
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide has a molecular weight of 317.43 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 65092857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).