N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride

C8H13ClN2OS2 — CID 174186508

IUPACN-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride
SMILESO=C(Cl)NN1CCCC2CSSCC21
InChIInChI=1S/C8H13ClN2OS2/c9-8(12)10-11-3-1-2-6-4-13-14-5-7(6)11/h6-7H,1-5H2,(H,10,12)
InChIKeyGYFUHDNTHGCXBQ-UHFFFAOYSA-N
MW252.79 g/mol
LogP2.33
Rot. Bonds1

About N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride

N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride (PubChem CID 174186508) has the molecular formula C8H13ClN2OS2 and a molecular weight of 252.79 g/mol. Its IUPAC name is N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride.

Molecular Properties

Compound NameN-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride
PubChem CID174186508
Molecular FormulaC8H13ClN2OS2
Molecular Weight252.79 g/mol
Exact Mass252.02
IUPAC NameN-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride
SMILESO=C(Cl)NN1CCCC2CSSCC21
InChIInChI=1S/C8H13ClN2OS2/c9-8(12)10-11-3-1-2-6-4-13-14-5-7(6)11/h6-7H,1-5H2,(H,10,12)
InChIKeyGYFUHDNTHGCXBQ-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
CID 172767635
N-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrrolidine-1-carboxamide
CID 171577259
N-(4-piperidin-1-ylpiperidin-1-yl)carbamoyl chloride
CID 22727518
3-azabicyclo[5.1.0]octane-3-carboxylic acid
CID 150365734
(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
CID 93494912
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
CID 130943720
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
(2S)-2-piperidin-4-ylpyrrolidine-1-carboxylic acid
CID 134348850
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
1-chloropyrrolidine-2-carbonyl chloride
CID 174531062
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693

Frequently Asked Questions

What is the IUPAC name of N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride?
The IUPAC name of N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride (CID 174186508) is N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride.
What is the SMILES notation for N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride?
The canonical SMILES for N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride is O=C(Cl)NN1CCCC2CSSCC21.
What is the InChIKey of N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride?
The InChIKey is GYFUHDNTHGCXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS2/c9-8(12)10-11-3-1-2-6-4-13-14-5-7(6)11/h6-7H,1-5H2,(H,10,12).
What are the key properties of N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride?
N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride has a molecular weight of 252.79 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridin-1-yl)carbamoyl chloride is sourced from PubChem (CID 174186508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).