2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate

C9H17O2PS4 — CID 170529176

IUPAC2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSP(=S)(SCC)SCC
InChIInChI=1S/C9H17O2PS4/c1-4-9(10)11-7-8-16-12(13,14-5-2)15-6-3/h4H,1,5-8H2,2-3H3
InChIKeyOBFQNHLPEPJKFX-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.18
Rot. Bonds9

About 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate

2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate (PubChem CID 170529176) has the molecular formula C9H17O2PS4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
PubChem CID170529176
Molecular FormulaC9H17O2PS4
Molecular Weight316.48 g/mol
Exact Mass315.98
IUPAC Name2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSP(=S)(SCC)SCC
InChIInChI=1S/C9H17O2PS4/c1-4-9(10)11-7-8-16-12(13,14-5-2)15-6-3/h4H,1,5-8H2,2-3H3
InChIKeyOBFQNHLPEPJKFX-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-prop-2-enoyloxyethylsulfanyl)phosphinothioylsulfanyl]ethyl prop-2-enoate
CID 170529188
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
2-(octyldisulfanyl)ethyl prop-2-enoate
CID 155643744
2-(undecyldisulfanyl)ethyl prop-2-enoate
CID 163198886
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethoxy]ethylsulfanyl]ethyl prop-2-enoate
CID 23044364
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 23044366
carbamic acid;propyl prop-2-enoate
CID 87571569
2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
CID 137435024

Frequently Asked Questions

What is the IUPAC name of 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate?
The IUPAC name of 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate (CID 170529176) is 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate?
The canonical SMILES for 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate is C=CC(=O)OCCSP(=S)(SCC)SCC.
What is the InChIKey of 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate?
The InChIKey is OBFQNHLPEPJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O2PS4/c1-4-9(10)11-7-8-16-12(13,14-5-2)15-6-3/h4H,1,5-8H2,2-3H3.
What are the key properties of 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate?
2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate has a molecular weight of 316.48 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate is sourced from PubChem (CID 170529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).