(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C19H19ClO3S — CID 134980841

IUPAC(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC1=C(C)C[C@H]2C(=O)C([S@@](=O)c3ccc(C)cc3)=C(Cl)C(=O)[C@H]2C1
InChIInChI=1S/C19H19ClO3S/c1-10-4-6-13(7-5-10)24(23)19-16(20)17(21)14-8-11(2)12(3)9-15(14)18(19)22/h4-7,14-15H,8-9H2,1-3H3/t14-,15+,24-/m0/s1
InChIKeyGITPZROPOXNVTA-OWWKKJFISA-N
MW362.88 g/mol
LogP4.07
Rot. Bonds2

About (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 134980841) has the molecular formula C19H19ClO3S and a molecular weight of 362.88 g/mol. Its IUPAC name is (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID134980841
Molecular FormulaC19H19ClO3S
Molecular Weight362.88 g/mol
Exact Mass362.07
IUPAC Name(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC1=C(C)C[C@H]2C(=O)C([S@@](=O)c3ccc(C)cc3)=C(Cl)C(=O)[C@H]2C1
InChIInChI=1S/C19H19ClO3S/c1-10-4-6-13(7-5-10)24(23)19-16(20)17(21)14-8-11(2)12(3)9-15(14)18(19)22/h4-7,14-15H,8-9H2,1-3H3/t14-,15+,24-/m0/s1
InChIKeyGITPZROPOXNVTA-OWWKKJFISA-N
XLogP4.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 134980841) is (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is CC1=C(C)C[C@H]2C(=O)C([S@@](=O)c3ccc(C)cc3)=C(Cl)C(=O)[C@H]2C1.
What is the InChIKey of (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is GITPZROPOXNVTA-OWWKKJFISA-N. The full InChI is InChI=1S/C19H19ClO3S/c1-10-4-6-13(7-5-10)24(23)19-16(20)17(21)14-8-11(2)12(3)9-15(14)18(19)22/h4-7,14-15H,8-9H2,1-3H3/t14-,15+,24-/m0/s1.
What are the key properties of (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 362.88 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 134980841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).