benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate

C20H26O2S2 — CID 12062721

IUPACbenzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate
SMILESO=C(/C=C/C1(C2SCCCS2)CCCCC1)OCc1ccccc1
InChIInChI=1S/C20H26O2S2/c21-18(22-16-17-8-3-1-4-9-17)10-13-20(11-5-2-6-12-20)19-23-14-7-15-24-19/h1,3-4,8-10,13,19H,2,5-7,11-12,14-16H2/b13-10+
InChIKeyMRKKQTWBVNCURE-JLHYYAGUSA-N
MW362.56 g/mol
LogP5.43
Rot. Bonds5

About benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate

benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate (PubChem CID 12062721) has the molecular formula C20H26O2S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate
PubChem CID12062721
Molecular FormulaC20H26O2S2
Molecular Weight362.56 g/mol
Exact Mass362.14
IUPAC Namebenzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate
SMILESO=C(/C=C/C1(C2SCCCS2)CCCCC1)OCc1ccccc1
InChIInChI=1S/C20H26O2S2/c21-18(22-16-17-8-3-1-4-9-17)10-13-20(11-5-2-6-12-20)19-23-14-7-15-24-19/h1,3-4,8-10,13,19H,2,5-7,11-12,14-16H2/b13-10+
InChIKeyMRKKQTWBVNCURE-JLHYYAGUSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1,3-dithiane-2-carboxylate
CID 21464099
4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 141090848
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl (E)-but-2-enoate
CID 5356259
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate (CID 12062721) is benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate is O=C(/C=C/C1(C2SCCCS2)CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate?
The InChIKey is MRKKQTWBVNCURE-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H26O2S2/c21-18(22-16-17-8-3-1-4-9-17)10-13-20(11-5-2-6-12-20)19-23-14-7-15-24-19/h1,3-4,8-10,13,19H,2,5-7,11-12,14-16H2/b13-10+.
What are the key properties of benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate?
benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate has a molecular weight of 362.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[1-(1,3-dithian-2-yl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 12062721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).