4-pentoxysulfanylbenzamide

C12H17NO2S — CID 56980242

IUPAC4-pentoxysulfanylbenzamide
SMILESCCCCCOSc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H2,13,14)
InChIKeyVXVFIDAEZDTVQW-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.00
Rot. Bonds7

About 4-pentoxysulfanylbenzamide

4-pentoxysulfanylbenzamide (PubChem CID 56980242) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-pentoxysulfanylbenzamide.

Molecular Properties

Compound Name4-pentoxysulfanylbenzamide
PubChem CID56980242
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-pentoxysulfanylbenzamide
SMILESCCCCCOSc1ccc(C(N)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H2,13,14)
InChIKeyVXVFIDAEZDTVQW-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-pentoxybenzamide
CID 82041442
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CID 101070502
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-(2-nonoxyphenyl)benzamide
CID 67822371
4-octylbenzamide;hydrochloride
CID 131740255
3-amino-4-hexoxybenzamide
CID 43448578
1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
CID 11807386
3-amino-4-octoxybenzamide
CID 43448577
4-tributylstannylbenzamide
CID 11004124
3-chloro-4-dodecoxybenzamide
CID 172740881

Frequently Asked Questions

What is the IUPAC name of 4-pentoxysulfanylbenzamide?
The IUPAC name of 4-pentoxysulfanylbenzamide (CID 56980242) is 4-pentoxysulfanylbenzamide.
What is the SMILES notation for 4-pentoxysulfanylbenzamide?
The canonical SMILES for 4-pentoxysulfanylbenzamide is CCCCCOSc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-pentoxysulfanylbenzamide?
The InChIKey is VXVFIDAEZDTVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-3-4-9-15-16-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H2,13,14).
What are the key properties of 4-pentoxysulfanylbenzamide?
4-pentoxysulfanylbenzamide has a molecular weight of 239.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxysulfanylbenzamide is sourced from PubChem (CID 56980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).