(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate

C19H21NO5S2 — CID 89176025

IUPAC(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
SMILESCCC(=O)Oc1ccc(C)c2c1S/C(=C(\C#N)C(=O)OCCC(C)(C)O)S2
InChIInChI=1S/C19H21NO5S2/c1-5-14(21)25-13-7-6-11(2)15-16(13)27-18(26-15)12(10-20)17(22)24-9-8-19(3,4)23/h6-7,23H,5,8-9H2,1-4H3/b18-12+
InChIKeyPJKYGZHESSRGPV-LDADJPATSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds6

About (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate

(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate (PubChem CID 89176025) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
PubChem CID89176025
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
SMILESCCC(=O)Oc1ccc(C)c2c1S/C(=C(\C#N)C(=O)OCCC(C)(C)O)S2
InChIInChI=1S/C19H21NO5S2/c1-5-14(21)25-13-7-6-11(2)15-16(13)27-18(26-15)12(10-20)17(22)24-9-8-19(3,4)23/h6-7,23H,5,8-9H2,1-4H3/b18-12+
InChIKeyPJKYGZHESSRGPV-LDADJPATSA-N
XLogP3.95
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate?
The IUPAC name of (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate (CID 89176025) is (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate is CCC(=O)Oc1ccc(C)c2c1S/C(=C(\C#N)C(=O)OCCC(C)(C)O)S2.
What is the InChIKey of (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate?
The InChIKey is PJKYGZHESSRGPV-LDADJPATSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-5-14(21)25-13-7-6-11(2)15-16(13)27-18(26-15)12(10-20)17(22)24-9-8-19(3,4)23/h6-7,23H,5,8-9H2,1-4H3/b18-12+.
What are the key properties of (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate?
(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate has a molecular weight of 407.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate is sourced from PubChem (CID 89176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).