2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol

C9H19NS2 — CID 86107261

IUPAC2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol
SMILESCC=C(SCCS)N(CC)CC
InChIInChI=1S/C9H19NS2/c1-4-9(12-8-7-11)10(5-2)6-3/h4,11H,5-8H2,1-3H3
InChIKeyWEOMSVLKTGFAPZ-UHFFFAOYSA-N
MW205.39 g/mol
LogP2.85
Rot. Bonds6

About 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol

2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol (PubChem CID 86107261) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol
PubChem CID86107261
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol
SMILESCC=C(SCCS)N(CC)CC
InChIInChI=1S/C9H19NS2/c1-4-9(12-8-7-11)10(5-2)6-3/h4,11H,5-8H2,1-3H3
InChIKeyWEOMSVLKTGFAPZ-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-diethyl-1,2-bis(methylsulfanyl)ethenamine
CID 13639643
(E)-N,N-diethyl-1-ethylsulfanylhex-1-en-1-amine
CID 134923136
(E)-N,N-diethyl-1-ethylsulfanylbut-1-en-1-amine
CID 134923287
(Z)-N-ethyl-N-propyl-1-propylsulfanylbut-1-en-1-amine
CID 139538978
N,N-Diethyl-1,2-bis(methylsulfanyl)ethen-1-amine
CID 71335497

Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol?
The IUPAC name of 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol (CID 86107261) is 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol?
The canonical SMILES for 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol is CC=C(SCCS)N(CC)CC.
What is the InChIKey of 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol?
The InChIKey is WEOMSVLKTGFAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-4-9(12-8-7-11)10(5-2)6-3/h4,11H,5-8H2,1-3H3.
What are the key properties of 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol?
2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol has a molecular weight of 205.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)prop-1-enylsulfanyl]ethanethiol is sourced from PubChem (CID 86107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).