(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C12H12N2OS2 — CID 129364988

IUPAC(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2ccsc2CC[C@@H]1Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H12N2OS2/c15-11-7(5-8-6-13-12(16)14-8)1-2-10-9(11)3-4-17-10/h3-4,6-7H,1-2,5H2,(H2,13,14,16)/t7-/m1/s1
InChIKeyRVXNKKVSQPIDHP-SSDOTTSWSA-N
MW264.37 g/mol
LogP3.12
Rot. Bonds2

About (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 129364988) has the molecular formula C12H12N2OS2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID129364988
Molecular FormulaC12H12N2OS2
Molecular Weight264.37 g/mol
Exact Mass264.04
IUPAC Name(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2ccsc2CC[C@@H]1Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C12H12N2OS2/c15-11-7(5-8-6-13-12(16)14-8)1-2-10-9(11)3-4-17-10/h3-4,6-7H,1-2,5H2,(H2,13,14,16)/t7-/m1/s1
InChIKeyRVXNKKVSQPIDHP-SSDOTTSWSA-N
XLogP3.12
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.12
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 (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 129364988) is (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1c2ccsc2CC[C@@H]1Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is RVXNKKVSQPIDHP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12N2OS2/c15-11-7(5-8-6-13-12(16)14-8)1-2-10-9(11)3-4-17-10/h3-4,6-7H,1-2,5H2,(H2,13,14,16)/t7-/m1/s1.
What are the key properties of (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
(5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 264.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 129364988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).