(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

C14H17ClN2O3S — CID 129382032

IUPAC(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCS[C@H]2COCC[C@@H]21
InChIInChI=1S/C14H17ClN2O3S/c15-11-1-2-12(17(18)19)10(7-11)8-16-4-6-21-14-9-20-5-3-13(14)16/h1-2,7,13-14H,3-6,8-9H2/t13-,14-/m0/s1
InChIKeyXQBBZFKZMUSCNQ-KBPBESRZSA-N
MW328.82 g/mol
LogP2.95
Rot. Bonds3

About (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (PubChem CID 129382032) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
PubChem CID129382032
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCS[C@H]2COCC[C@@H]21
InChIInChI=1S/C14H17ClN2O3S/c15-11-1-2-12(17(18)19)10(7-11)8-16-4-6-21-14-9-20-5-3-13(14)16/h1-2,7,13-14H,3-6,8-9H2/t13-,14-/m0/s1
InChIKeyXQBBZFKZMUSCNQ-KBPBESRZSA-N
XLogP2.95
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine with MolForge

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Related Compounds

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1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
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1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
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ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
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3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
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4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
(4aS,8aS)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 97144198
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The IUPAC name of (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (CID 129382032) is (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.
What is the SMILES notation for (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The canonical SMILES for (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is O=[N+]([O-])c1ccc(Cl)cc1CN1CCS[C@H]2COCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The InChIKey is XQBBZFKZMUSCNQ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-11-1-2-12(17(18)19)10(7-11)8-16-4-6-21-14-9-20-5-3-13(14)16/h1-2,7,13-14H,3-6,8-9H2/t13-,14-/m0/s1.
What are the key properties of (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
(4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine has a molecular weight of 328.82 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(5-chloro-2-nitrophenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is sourced from PubChem (CID 129382032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).