2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one

C7H11ClN2OS — CID 130136308

IUPAC2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1NC(CCl)NC2CCSC12
InChIInChI=1S/C7H11ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h4-6,9H,1-3H2,(H,10,11)
InChIKeyRZGMTUNHZLAYPM-UHFFFAOYSA-N
MW206.70 g/mol
LogP0.14
Rot. Bonds1

About 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one

2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 130136308) has the molecular formula C7H11ClN2OS and a molecular weight of 206.70 g/mol. Its IUPAC name is 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID130136308
Molecular FormulaC7H11ClN2OS
Molecular Weight206.70 g/mol
Exact Mass206.03
IUPAC Name2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1NC(CCl)NC2CCSC12
InChIInChI=1S/C7H11ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h4-6,9H,1-3H2,(H,10,11)
InChIKeyRZGMTUNHZLAYPM-UHFFFAOYSA-N
XLogP0.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(chloromethyl)-1,2-thiazolidin-3-one
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CID 60919404
3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
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(2R)-2-propylthiomorpholin-3-one
CID 101264680
2-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 166596113
3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide
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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one (CID 130136308) is 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one is O=C1NC(CCl)NC2CCSC12.
What is the InChIKey of 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RZGMTUNHZLAYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h4-6,9H,1-3H2,(H,10,11).
What are the key properties of 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 206.70 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 130136308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).