7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one

C10H16N2OS — CID 90747004

IUPAC7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one
SMILESCCCCCC1CCn2c1nsc2=O
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-8-6-7-12-9(8)11-14-10(12)13/h8H,2-7H2,1H3
InChIKeyXQMTVKRVJMKYJV-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.37
Rot. Bonds4

About 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one

7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one (PubChem CID 90747004) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one.

Molecular Properties

Compound Name7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one
PubChem CID90747004
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one
SMILESCCCCCC1CCn2c1nsc2=O
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-8-6-7-12-9(8)11-14-10(12)13/h8H,2-7H2,1H3
InChIKeyXQMTVKRVJMKYJV-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10149503
2-pentadecylcyclopropan-1-one
CID 70874004
3-decyl-1-methylpiperidin-2-one
CID 175348950
3-pentylcyclohexane-1,2-dione
CID 67378390
2-decylcyclopentan-1-one
CID 12823821
(2R)-2-pentylcyclohexan-1-one
CID 86310435
1-heptyl-2-methylidenecyclopropane
CID 173435427
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
3-dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-2-one
CID 139892665
(2Z)-2-butylidene-5-pentylcyclopentan-1-one
CID 22937401
2-nonylcyclododecan-1-one
CID 14296722
3-dodecyloxetan-2-one
CID 165020567

Frequently Asked Questions

What is the IUPAC name of 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one?
The IUPAC name of 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one (CID 90747004) is 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one.
What is the SMILES notation for 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one?
The canonical SMILES for 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one is CCCCCC1CCn2c1nsc2=O.
What is the InChIKey of 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one?
The InChIKey is XQMTVKRVJMKYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-3-4-5-8-6-7-12-9(8)11-14-10(12)13/h8H,2-7H2,1H3.
What are the key properties of 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one?
7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one has a molecular weight of 212.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-one is sourced from PubChem (CID 90747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).