2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate

C15H19NO4S — CID 68545764

IUPAC2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)OC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C15H19NO4S/c1-4-12(10-19-14(17)5-2)20-15(18)16-11-6-8-13(21-3)9-7-11/h5-9,12H,2,4,10H2,1,3H3,(H,16,18)
InChIKeyMVWWNBRSEMASNJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.46
Rot. Bonds7

About 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate

2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate (PubChem CID 68545764) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
PubChem CID68545764
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)OC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C15H19NO4S/c1-4-12(10-19-14(17)5-2)20-15(18)16-11-6-8-13(21-3)9-7-11/h5-9,12H,2,4,10H2,1,3H3,(H,16,18)
InChIKeyMVWWNBRSEMASNJ-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597571
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
ethane;2-[(4-ethylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 156746910
2-amino-2-ethyl-N-(4-methylsulfanylphenyl)butanamide
CID 79809132
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate
CID 152658846
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate (CID 68545764) is 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCC(CC)OC(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate?
The InChIKey is MVWWNBRSEMASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-12(10-19-14(17)5-2)20-15(18)16-11-6-8-13(21-3)9-7-11/h5-9,12H,2,4,10H2,1,3H3,(H,16,18).
What are the key properties of 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate?
2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate has a molecular weight of 309.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 68545764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).