(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C12H17NO3S — CID 110001072

IUPAC(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C=C/SCc1ccco1
InChIInChI=1S/C12H17NO3S/c1-12(2,9-14)13-11(15)5-7-17-8-10-4-3-6-16-10/h3-7,14H,8-9H2,1-2H3,(H,13,15)/b7-5+
InChIKeyCMOCCPUSYNOJOP-FNORWQNLSA-N
MW255.34 g/mol
LogP1.91
Rot. Bonds6

About (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 110001072) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID110001072
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C=C/SCc1ccco1
InChIInChI=1S/C12H17NO3S/c1-12(2,9-14)13-11(15)5-7-17-8-10-4-3-6-16-10/h3-7,14H,8-9H2,1-2H3,(H,13,15)/b7-5+
InChIKeyCMOCCPUSYNOJOP-FNORWQNLSA-N
XLogP1.91
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75535939
3-(2,6-dichloro-3-pyridinyl)-2-[[(E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoyl]amino]propanoic acid
CID 166396478
furan-2-ylmethylsulfanylformic acid
CID 87843424
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
2-[[(E)-hex-1-enyl]sulfanylmethyl]furan
CID 15212982
3-(furan-2-yl)-N-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 71961453
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 43390516
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-phenylsulfanylprop-2-enamide
CID 3803224
2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)-2-methylbutan-1-ol
CID 64821265
2-[[(Z)-2-(4-methylphenyl)sulfonylethenyl]sulfanylmethyl]furan
CID 10851342

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 110001072) is (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is CC(C)(CO)NC(=O)/C=C/SCc1ccco1.
What is the InChIKey of (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is CMOCCPUSYNOJOP-FNORWQNLSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,9-14)13-11(15)5-7-17-8-10-4-3-6-16-10/h3-7,14H,8-9H2,1-2H3,(H,13,15)/b7-5+.
What are the key properties of (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 255.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 110001072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).