(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate

C15H19NO3S2 — CID 59487804

IUPAC(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
SMILESNC(=O)c1ccccc1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H19NO3S2/c16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11/h2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18)
InChIKeyZJEISLTVGCSUJL-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.40
Rot. Bonds7

About (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate

(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate (PubChem CID 59487804) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
PubChem CID59487804
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
SMILESNC(=O)c1ccccc1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H19NO3S2/c16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11/h2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18)
InChIKeyZJEISLTVGCSUJL-UHFFFAOYSA-N
XLogP3.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 160899096
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
CID 25132801
methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 59487840
[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 160583710
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 158465655
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate (CID 59487804) is (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate is NC(=O)c1ccccc1OC(=O)CCCCC1CCSS1.
What is the InChIKey of (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate?
The InChIKey is ZJEISLTVGCSUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11/h2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18).
What are the key properties of (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate?
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate has a molecular weight of 325.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 59487804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).