2-(3-ethylsulfonylpropoxy)benzenecarbothioamide

C12H17NO3S2 — CID 65092803

IUPAC2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H17NO3S2/c1-2-18(14,15)9-5-8-16-11-7-4-3-6-10(11)12(13)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,17)
InChIKeyGYBQIRJMIDASQH-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.52
Rot. Bonds7

About 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide

2-(3-ethylsulfonylpropoxy)benzenecarbothioamide (PubChem CID 65092803) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
PubChem CID65092803
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
SMILESCCS(=O)(=O)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H17NO3S2/c1-2-18(14,15)9-5-8-16-11-7-4-3-6-10(11)12(13)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,17)
InChIKeyGYBQIRJMIDASQH-UHFFFAOYSA-N
XLogP1.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
2-(2-ethylsulfonylethoxy)-N'-hydroxybenzenecarboximidamide
CID 54914844
2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
CID 66276542
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide?
The IUPAC name of 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide (CID 65092803) is 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide?
The canonical SMILES for 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide is CCS(=O)(=O)CCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide?
The InChIKey is GYBQIRJMIDASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-18(14,15)9-5-8-16-11-7-4-3-6-10(11)12(13)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,17).
What are the key properties of 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide?
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide has a molecular weight of 287.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 65092803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).