(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H15ClN2OS — CID 95659005

IUPAC(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CC[C@@H]2c3c(nc(CCl)[nH]c3=O)S[C@@H]2C1
InChIInChI=1S/C12H15ClN2OS/c1-6-2-3-7-8(4-6)17-12-10(7)11(16)14-9(5-13)15-12/h6-8H,2-5H2,1H3,(H,14,15,16)/t6-,7-,8+/m0/s1
InChIKeyWVSFLXFOASPUSP-BIIVOSGPSA-N
MW270.79 g/mol
LogP2.89
Rot. Bonds1

About (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 95659005) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID95659005
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CC[C@@H]2c3c(nc(CCl)[nH]c3=O)S[C@@H]2C1
InChIInChI=1S/C12H15ClN2OS/c1-6-2-3-7-8(4-6)17-12-10(7)11(16)14-9(5-13)15-12/h6-8H,2-5H2,1H3,(H,14,15,16)/t6-,7-,8+/m0/s1
InChIKeyWVSFLXFOASPUSP-BIIVOSGPSA-N
XLogP2.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 95659005) is (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CC[C@@H]2c3c(nc(CCl)[nH]c3=O)S[C@@H]2C1.
What is the InChIKey of (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WVSFLXFOASPUSP-BIIVOSGPSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-6-2-3-7-8(4-6)17-12-10(7)11(16)14-9(5-13)15-12/h6-8H,2-5H2,1H3,(H,14,15,16)/t6-,7-,8+/m0/s1.
What are the key properties of (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 270.79 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,7S,8aR)-2-(chloromethyl)-7-methyl-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 95659005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).