2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol

C12H19NO2S — CID 115866123

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC/C=C/c1ccco1
InChIInChI=1S/C12H19NO2S/c1-16-9-6-11(10-14)13-7-2-4-12-5-3-8-15-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3/b4-2+
InChIKeyVSDGLAMDOGHQNR-DUXPYHPUSA-N
MW241.36 g/mol
LogP2.00
Rot. Bonds8

About 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol

2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol (PubChem CID 115866123) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol
PubChem CID115866123
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC/C=C/c1ccco1
InChIInChI=1S/C12H19NO2S/c1-16-9-6-11(10-14)13-7-2-4-12-5-3-8-15-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3/b4-2+
InChIKeyVSDGLAMDOGHQNR-DUXPYHPUSA-N
XLogP2.00
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E)-3-(furan-2-yl)prop-2-enyl]-1-methylsulfanylpropan-2-amine
CID 115866050
3-(furan-2-yl)-N-methylprop-2-en-1-amine
CID 79347007
N-[(E)-3-(furan-2-yl)prop-2-enyl]but-3-en-2-amine
CID 115866111
N-[(E)-3-(furan-2-yl)prop-2-enyl]-1-methoxy-3-methylbutan-2-amine
CID 115866073
N-[(E)-3-(furan-2-yl)prop-2-enyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115866089
(2R)-1-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]propan-2-ol
CID 103884288
N-[3-(furan-2-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 79348296
butane;(E)-3-(furan-2-yl)-N-methylprop-2-en-1-amine
CID 142079105
N-[(E)-3-(furan-2-yl)prop-2-enyl]-1-methylsulfonylpropan-2-amine
CID 115866039
N-[(E)-3-(furan-2-yl)prop-2-enyl]-3,3-dimethylbutan-1-amine
CID 115865915
4-(furan-2-yl)-N-propan-2-ylbut-3-en-1-amine
CID 79590846
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol (CID 115866123) is 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol is CSCCC(CO)NC/C=C/c1ccco1.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is VSDGLAMDOGHQNR-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-16-9-6-11(10-14)13-7-2-4-12-5-3-8-15-12/h2-5,8,11,13-14H,6-7,9-10H2,1H3/b4-2+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol?
2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 241.36 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115866123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).