(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one

C19H24O2S2 — CID 135009260

IUPAC(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C/CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C19H24O2S2/c1-16(20)6-3-2-4-12-19(22-14-5-15-23-19)13-11-17-7-9-18(21)10-8-17/h2-4,6-10,21H,5,11-15H2,1H3/b4-2+,6-3+
InChIKeyRKGCBPVNHBVKAS-PIXFVPMGSA-N
MW348.53 g/mol
LogP4.98
Rot. Bonds7

About (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one

(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one (PubChem CID 135009260) has the molecular formula C19H24O2S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one
PubChem CID135009260
Molecular FormulaC19H24O2S2
Molecular Weight348.53 g/mol
Exact Mass348.12
IUPAC Name(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C/CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C19H24O2S2/c1-16(20)6-3-2-4-12-19(22-14-5-15-23-19)13-11-17-7-9-18(21)10-8-17/h2-4,6-10,21H,5,11-15H2,1H3/b4-2+,6-3+
InChIKeyRKGCBPVNHBVKAS-PIXFVPMGSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one (CID 135009260) is (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one is CC(=O)/C=C/C=C/CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one?
The InChIKey is RKGCBPVNHBVKAS-PIXFVPMGSA-N. The full InChI is InChI=1S/C19H24O2S2/c1-16(20)6-3-2-4-12-19(22-14-5-15-23-19)13-11-17-7-9-18(21)10-8-17/h2-4,6-10,21H,5,11-15H2,1H3/b4-2+,6-3+.
What are the key properties of (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one?
(3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one has a molecular weight of 348.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hepta-3,5-dien-2-one is sourced from PubChem (CID 135009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).