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

C11H13ClN2OS — CID 95659008

IUPAC(4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2c1[C@@H]1CCCC[C@H]1S2
InChIInChI=1S/C11H13ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h6-7H,1-5H2,(H,13,14,15)/t6-,7-/m1/s1
InChIKeyYNHOYFMCCWIJNK-RNFRBKRXSA-N
MW256.76 g/mol
LogP2.64
Rot. Bonds1

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

(4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 95659008) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID95659008
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name(4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2c1[C@@H]1CCCC[C@H]1S2
InChIInChI=1S/C11H13ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h6-7H,1-5H2,(H,13,14,15)/t6-,7-/m1/s1
InChIKeyYNHOYFMCCWIJNK-RNFRBKRXSA-N
XLogP2.64
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 95659008) is (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2c1[C@@H]1CCCC[C@H]1S2.
What is the InChIKey of (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YNHOYFMCCWIJNK-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h6-7H,1-5H2,(H,13,14,15)/t6-,7-/m1/s1.
What are the key properties of (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 256.76 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 95659008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).