(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C11H14N2OS2 — CID 11909474

IUPAC(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC2=C(C1)S[C@@H]1NC(=S)NC(=O)[C@H]21
InChIInChI=1S/C11H14N2OS2/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5,8,10H,2-4H2,1H3,(H2,12,13,14,15)/t5-,8-,10-/m0/s1
InChIKeyQVVULIDREKPRFC-MAHGNNSGSA-N
MW254.38 g/mol
LogP1.75
Rot. Bonds

About (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 11909474) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID11909474
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCC2=C(C1)S[C@@H]1NC(=S)NC(=O)[C@H]21
InChIInChI=1S/C11H14N2OS2/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5,8,10H,2-4H2,1H3,(H2,12,13,14,15)/t5-,8-,10-/m0/s1
InChIKeyQVVULIDREKPRFC-MAHGNNSGSA-N
XLogP1.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 11909474) is (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCC2=C(C1)S[C@@H]1NC(=S)NC(=O)[C@H]21.
What is the InChIKey of (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QVVULIDREKPRFC-MAHGNNSGSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-5-2-3-6-7(4-5)16-10-8(6)9(14)12-11(15)13-10/h5,8,10H,2-4H2,1H3,(H2,12,13,14,15)/t5-,8-,10-/m0/s1.
What are the key properties of (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 254.38 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11909474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).