butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate

C11H18O2S2 — CID 134854964

IUPACbutyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1SCCCS1
InChIInChI=1S/C11H18O2S2/c1-2-3-7-13-10(12)5-6-11-14-8-4-9-15-11/h5-6,11H,2-4,7-9H2,1H3/b6-5+
InChIKeyQYOHKTOLRGWXHJ-AATRIKPKSA-N
MW246.40 g/mol
LogP3.08
Rot. Bonds5

About butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate

butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate (PubChem CID 134854964) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
PubChem CID134854964
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Namebutyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1SCCCS1
InChIInChI=1S/C11H18O2S2/c1-2-3-7-13-10(12)5-6-11-14-8-4-9-15-11/h5-6,11H,2-4,7-9H2,1H3/b6-5+
InChIKeyQYOHKTOLRGWXHJ-AATRIKPKSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
CID 73427396
ethyl (E)-5-(1,3-dithian-2-yl)hex-2-enoate
CID 21582730
ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 73427313
ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
CID 14908349
Ethyl 3-(butylsulfanyl)but-2-enoate
CID 71366003
Diethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733116
bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
CID 168679915
(E)-Ethyl 4,4-bis(ethylthio)-2-methylbut-2-enoate
CID 5370420
ethyl (E)-4-(1,3-dithian-2-yl)-4-methylpent-2-enoate
CID 15077106
1,3-Dithian-2-ylmethyl prop-2-enoate
CID 20591128
Ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
CID 54004383
Ethyl 2-(1,3-dithian-5-ylidene)acetate
CID 54028741

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate (CID 134854964) is butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate is CCCCOC(=O)/C=C/C1SCCCS1.
What is the InChIKey of butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The InChIKey is QYOHKTOLRGWXHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-2-3-7-13-10(12)5-6-11-14-8-4-9-15-11/h5-6,11H,2-4,7-9H2,1H3/b6-5+.
What are the key properties of butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate has a molecular weight of 246.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate is sourced from PubChem (CID 134854964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).