2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol

C9H17NS — CID 13356755

IUPAC2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol
SMILESC=CCN(C/C=C/C)CCS
InChIInChI=1S/C9H17NS/c1-3-5-7-10(6-4-2)8-9-11/h3-5,11H,2,6-9H2,1H3/b5-3+
InChIKeyIQQZTPRDABKXPJ-HWKANZROSA-N
MW171.31 g/mol
LogP1.98
Rot. Bonds6

About 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol

2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol (PubChem CID 13356755) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol
PubChem CID13356755
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol
SMILESC=CCN(C/C=C/C)CCS
InChIInChI=1S/C9H17NS/c1-3-5-7-10(6-4-2)8-9-11/h3-5,11H,2,6-9H2,1H3/b5-3+
InChIKeyIQQZTPRDABKXPJ-HWKANZROSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethanethiol, 2-(diallylamino)-
CID 79925
4-[Propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80019576
4-[Propyl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80020807
4-[Ethyl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80020923
propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate
CID 19838568
2-(Methyl-2-propen-1-ylamino)ethanethiol
CID 22567655
1-Propanethiol, 3-(methyl-2-propenylamino)-
CID 22567713
1-[Bis(prop-2-enyl)amino]ethanethiol
CID 23203075
2-[Prop-2-enyl(2-sulfanylethyl)amino]ethanethiol
CID 53898683
1-[Bis(prop-2-enyl)amino]prop-2-ene-1-thiol
CID 87933714
3-[Bis(prop-2-enyl)amino]propane-1-thiol
CID 88127589
4-[Bis(prop-2-enyl)amino]butane-1-thiol
CID 88316902

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol?
The IUPAC name of 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol (CID 13356755) is 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol.
What is the SMILES notation for 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol?
The canonical SMILES for 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol is C=CCN(C/C=C/C)CCS.
What is the InChIKey of 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol?
The InChIKey is IQQZTPRDABKXPJ-HWKANZROSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-7-10(6-4-2)8-9-11/h3-5,11H,2,6-9H2,1H3/b5-3+.
What are the key properties of 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol?
2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol has a molecular weight of 171.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol is sourced from PubChem (CID 13356755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).