1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate

C20H22O2S2 — CID 54311286

IUPAC1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C20H22O2S2/c1-2-20(21)22-19(15-23-13-17-9-5-3-6-10-17)16-24-14-18-11-7-4-8-12-18/h2-12,19H,1,13-16H2
InChIKeySLBFKNUGNNGSAS-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.95
Rot. Bonds10

About 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate

1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 54311286) has the molecular formula C20H22O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID54311286
Molecular FormulaC20H22O2S2
Molecular Weight358.53 g/mol
Exact Mass358.11
IUPAC Name1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C20H22O2S2/c1-2-20(21)22-19(15-23-13-17-9-5-3-6-10-17)16-24-14-18-11-7-4-8-12-18/h2-12,19H,1,13-16H2
InChIKeySLBFKNUGNNGSAS-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.95
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

benzylsulfanylmethyl prop-2-enoate
CID 141067700
1-phenylethyl prop-2-enoate
CID 175321764
[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563
(1-phenyl-3-phosphonooxypropan-2-yl) prop-2-enoate
CID 67195781
(1-chloro-3-phenylpropyl) prop-2-enoate
CID 174849887
N,N-bis(benzylsulfanylmethyl)prop-2-enamide
CID 57114251
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[2-(2-phenylethylamino)-1-prop-2-enoyloxyethyl] prop-2-enoate
CID 175049317
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate (CID 54311286) is 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(CSCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is SLBFKNUGNNGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S2/c1-2-20(21)22-19(15-23-13-17-9-5-3-6-10-17)16-24-14-18-11-7-4-8-12-18/h2-12,19H,1,13-16H2.
What are the key properties of 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate?
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 358.53 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 54311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).