(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C17H19BrO2S — CID 11494361

IUPAC(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cc(Br)cs2)C1=O
InChIInChI=1S/C17H19BrO2S/c1-10-14-4-3-5-15(19)17(14,2)8-11(16(10)20)6-13-7-12(18)9-21-13/h6-7,9,15,19H,3-5,8H2,1-2H3/b11-6+/t15-,17-/m0/s1
InChIKeyVOWDAPGTWBRGCL-JQUABVIOSA-N
MW367.31 g/mol
LogP4.73
Rot. Bonds1

About (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11494361) has the molecular formula C17H19BrO2S and a molecular weight of 367.31 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11494361
Molecular FormulaC17H19BrO2S
Molecular Weight367.31 g/mol
Exact Mass366.03
IUPAC Name(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cc(Br)cs2)C1=O
InChIInChI=1S/C17H19BrO2S/c1-10-14-4-3-5-15(19)17(14,2)8-11(16(10)20)6-13-7-12(18)9-21-13/h6-7,9,15,19H,3-5,8H2,1-2H3/b11-6+/t15-,17-/m0/s1
InChIKeyVOWDAPGTWBRGCL-JQUABVIOSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11494361) is (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cc(Br)cs2)C1=O.
What is the InChIKey of (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is VOWDAPGTWBRGCL-JQUABVIOSA-N. The full InChI is InChI=1S/C17H19BrO2S/c1-10-14-4-3-5-15(19)17(14,2)8-11(16(10)20)6-13-7-12(18)9-21-13/h6-7,9,15,19H,3-5,8H2,1-2H3/b11-6+/t15-,17-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 367.31 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-3-[(4-bromothiophen-2-yl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11494361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).