3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol

C14H21NOS — CID 103649041

IUPAC3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC/C=C/c1ccccc1
InChIInChI=1S/C14H21NOS/c16-11-5-12-17-13-10-15-9-4-8-14-6-2-1-3-7-14/h1-4,6-8,15-16H,5,9-13H2/b8-4+
InChIKeyBNKPVWRLDBCDKE-XBXARRHUSA-N
MW251.40 g/mol
LogP2.40
Rot. Bonds9

About 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 103649041) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
PubChem CID103649041
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC/C=C/c1ccccc1
InChIInChI=1S/C14H21NOS/c16-11-5-12-17-13-10-15-9-4-8-14-6-2-1-3-7-14/h1-4,6-8,15-16H,5,9-13H2/b8-4+
InChIKeyBNKPVWRLDBCDKE-XBXARRHUSA-N
XLogP2.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
CID 103834908
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
4-(3-phenylprop-2-enylamino)butanoic acid
CID 57368017
2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
CID 70598852
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
CID 114171865
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 17214982
2-methyl-N-(3-phenylprop-2-enyl)prop-2-en-1-amine
CID 70585759
2-methyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 88779532

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol (CID 103649041) is 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC/C=C/c1ccccc1.
What is the InChIKey of 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is BNKPVWRLDBCDKE-XBXARRHUSA-N. The full InChI is InChI=1S/C14H21NOS/c16-11-5-12-17-13-10-15-9-4-8-14-6-2-1-3-7-14/h1-4,6-8,15-16H,5,9-13H2/b8-4+.
What are the key properties of 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 251.40 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103649041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).