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

C8H17NS2 — CID 103074218

IUPAC2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSCCN(C)C
InChIInChI=1S/C8H17NS2/c1-8(6-10)7-11-5-4-9(2)3/h10H,1,4-7H2,2-3H3
InChIKeyGFYKCRCYHJCTJG-UHFFFAOYSA-N
MW191.36 g/mol
LogP1.77
Rot. Bonds6

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

2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 103074218) has the molecular formula C8H17NS2 and a molecular weight of 191.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
PubChem CID103074218
Molecular FormulaC8H17NS2
Molecular Weight191.36 g/mol
Exact Mass191.08
IUPAC Name2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSCCN(C)C
InChIInChI=1S/C8H17NS2/c1-8(6-10)7-11-5-4-9(2)3/h10H,1,4-7H2,2-3H3
InChIKeyGFYKCRCYHJCTJG-UHFFFAOYSA-N
XLogP1.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.36
LogP ≤ 51.77
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-[(E)-3-ethylsulfanyl-2-methylprop-1-enyl]sulfanyl-N-methylmethanamine
CID 129313333
N,N-dimethyl-2-(3-methylbut-3-enylsulfanyl)ethanamine
CID 10329787
N,N-dimethyl-3-(3-methylbut-3-enylsulfanyl)propan-1-amine
CID 10442460
(Z)-2,3-bis(butylsulfanyl)-N,N-dimethylprop-2-en-1-amine
CID 101851411
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
2-[[Methyl(1-methylsulfanylpropan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073537
2-[[Methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073557
2-[2-(Diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
CID 103074213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol (CID 103074218) is 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSCCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is GFYKCRCYHJCTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS2/c1-8(6-10)7-11-5-4-9(2)3/h10H,1,4-7H2,2-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol?
2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 191.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103074218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).