3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H22N2OS2 — CID 63546090

IUPAC3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCC(CC)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H22N2OS2/c1-3-7-10(4-2)18-15(19)13-11-8-5-6-9-12(11)21-14(13)17-16(18)20/h10H,3-9H2,1-2H3,(H,17,20)
InChIKeyMEYLFQNAYCNKAZ-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.75
Rot. Bonds4

About 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 63546090) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID63546090
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCC(CC)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H22N2OS2/c1-3-7-10(4-2)18-15(19)13-11-8-5-6-9-12(11)21-14(13)17-16(18)20/h10H,3-9H2,1-2H3,(H,17,20)
InChIKeyMEYLFQNAYCNKAZ-UHFFFAOYSA-N
XLogP4.75
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 63546090) is 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCC(CC)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MEYLFQNAYCNKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-3-7-10(4-2)18-15(19)13-11-8-5-6-9-12(11)21-14(13)17-16(18)20/h10H,3-9H2,1-2H3,(H,17,20).
What are the key properties of 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 322.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63546090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).