2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol

C10H21NS2 — CID 103073557

IUPAC2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C(C)CCSC
InChIInChI=1S/C10H21NS2/c1-9(8-12)7-11(3)10(2)5-6-13-4/h10,12H,1,5-8H2,2-4H3
InChIKeyXOMXRICOAGKPAZ-UHFFFAOYSA-N
MW219.42 g/mol
LogP2.55
Rot. Bonds7

About 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol

2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073557) has the molecular formula C10H21NS2 and a molecular weight of 219.42 g/mol. Its IUPAC name is 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073557
Molecular FormulaC10H21NS2
Molecular Weight219.42 g/mol
Exact Mass219.11
IUPAC Name2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C(C)CCSC
InChIInChI=1S/C10H21NS2/c1-9(8-12)7-11(3)10(2)5-6-13-4/h10,12H,1,5-8H2,2-4H3
InChIKeyXOMXRICOAGKPAZ-UHFFFAOYSA-N
XLogP2.55
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propyl N,N-bis(2-methylprop-2-enyl)carbamodithioate
CID 21430052
(3S)-N-ethyl-N,2-dimethyl-5-methylsulfanylpent-1-en-3-amine
CID 89053219
(3S)-N,N-diethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 89468195
4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
CID 126500500
N,3-dimethyl-N-(2-methylpropyl)-1-methylsulfanylbut-3-en-2-amine
CID 169607628
N,2-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylsulfanylpropan-1-amine
CID 170131464
2-[(3-Methylthiomorpholin-4-yl)methyl]prop-2-ene-1-thiol
CID 103073188
2-(Diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208
2-[(Dipropylamino)methyl]prop-2-ene-1-thiol
CID 103073217
2-[[Methyl(propan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073220
2-[[Butan-2-yl(ethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073265
2-[[Propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol
CID 103073268

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol (CID 103073557) is 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)C(C)CCSC.
What is the InChIKey of 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is XOMXRICOAGKPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS2/c1-9(8-12)7-11(3)10(2)5-6-13-4/h10,12H,1,5-8H2,2-4H3.
What are the key properties of 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 219.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).