2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol

C10H21NS2 — CID 103074213

IUPAC2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSCCN(CC)CC
InChIInChI=1S/C10H21NS2/c1-4-11(5-2)6-7-13-9-10(3)8-12/h12H,3-9H2,1-2H3
InChIKeyBJJQYWALFMGVDI-UHFFFAOYSA-N
MW219.42 g/mol
LogP2.55
Rot. Bonds8

About 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol

2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 103074213) has the molecular formula C10H21NS2 and a molecular weight of 219.42 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
PubChem CID103074213
Molecular FormulaC10H21NS2
Molecular Weight219.42 g/mol
Exact Mass219.11
IUPAC Name2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSCCN(CC)CC
InChIInChI=1S/C10H21NS2/c1-4-11(5-2)6-7-13-9-10(3)8-12/h12H,3-9H2,1-2H3
InChIKeyBJJQYWALFMGVDI-UHFFFAOYSA-N
XLogP2.55
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2z)-2,3-bis(t-butyl-sulfanyl)-N,N-dimethylprop-2-en-1-amine
CID 129749747
S-(2-Methylallyl)-N,N-dimethyldithiocarbamate
CID 524150
N,N-dimethyl-2-(2-methylprop-2-enylsulfanyl)ethanamine
CID 123873898
N,N-dimethyl-2-(3-methylbut-3-enylsulfanyl)ethanamine
CID 10329787
N,N-dimethyl-3-(3-methylbut-3-enylsulfanyl)propan-1-amine
CID 10442460
4-[2-(Diethylamino)ethylsulfanyl]but-2-ene-1-thiol
CID 80032975
(Z)-2,3-bis(butylsulfanyl)-N,N-dimethylprop-2-en-1-amine
CID 101851411
2-[(2,6-Dimethylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol
CID 103073191
2-[[Methyl(thiolan-3-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073281
2-(1,4-Thiazepan-4-ylmethyl)prop-2-ene-1-thiol
CID 103073459
2-[[Methyl(2-methylsulfanylethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073535
2-[[Methyl(1-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol (CID 103074213) is 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSCCN(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is BJJQYWALFMGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS2/c1-4-11(5-2)6-7-13-9-10(3)8-12/h12H,3-9H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 219.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103074213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).