(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde

C18H32N2O3S — CID 118131732

IUPAC(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2CC(C=O)[C@H]1OCCCC
InChIInChI=1S/C18H32N2O3S/c1-5-7-9-22-16-13(12-21)11-14-15(17(16)23-10-8-6-2)19-18(24-14)20(3)4/h12-17H,5-11H2,1-4H3/t13?,14-,15-,16+,17+/m0/s1
InChIKeyUANHGQLPVFNLGD-LMBMLGAESA-N
MW356.53 g/mol
LogP2.98
Rot. Bonds9

About (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde

(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde (PubChem CID 118131732) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde
PubChem CID118131732
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2CC(C=O)[C@H]1OCCCC
InChIInChI=1S/C18H32N2O3S/c1-5-7-9-22-16-13(12-21)11-14-15(17(16)23-10-8-6-2)19-18(24-14)20(3)4/h12-17H,5-11H2,1-4H3/t13?,14-,15-,16+,17+/m0/s1
InChIKeyUANHGQLPVFNLGD-LMBMLGAESA-N
XLogP2.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde (CID 118131732) is (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde is CCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2CC(C=O)[C@H]1OCCCC.
What is the InChIKey of (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is UANHGQLPVFNLGD-LMBMLGAESA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-5-7-9-22-16-13(12-21)11-14-15(17(16)23-10-8-6-2)19-18(24-14)20(3)4/h12-17H,5-11H2,1-4H3/t13?,14-,15-,16+,17+/m0/s1.
What are the key properties of (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde?
(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 356.53 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 118131732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).