3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane

C22H23NOS — CID 175318489

IUPAC3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane
SMILESO=C1CCCC2c3ccc4ccccc4c3C=CC12.S.c1cc[nH]c1
InChIInChI=1S/C18H16O.C4H5N.H2S/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-5-3-1;/h1-2,4-5,8-11,14,17H,3,6-7H2;1-5H;1H2
InChIKeyBPERBRBXLXKBBI-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.45
Rot. Bonds

About 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane

3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane (PubChem CID 175318489) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane.

Molecular Properties

Compound Name3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane
PubChem CID175318489
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane
SMILESO=C1CCCC2c3ccc4ccccc4c3C=CC12.S.c1cc[nH]c1
InChIInChI=1S/C18H16O.C4H5N.H2S/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-5-3-1;/h1-2,4-5,8-11,14,17H,3,6-7H2;1-5H;1H2
InChIKeyBPERBRBXLXKBBI-UHFFFAOYSA-N
XLogP5.45
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane?
The IUPAC name of 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane (CID 175318489) is 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane.
What is the SMILES notation for 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane?
The canonical SMILES for 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane is O=C1CCCC2c3ccc4ccccc4c3C=CC12.S.c1cc[nH]c1.
What is the InChIKey of 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane?
The InChIKey is BPERBRBXLXKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O.C4H5N.H2S/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-5-3-1;/h1-2,4-5,8-11,14,17H,3,6-7H2;1-5H;1H2.
What are the key properties of 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane?
3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane has a molecular weight of 349.50 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane is sourced from PubChem (CID 175318489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).