2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol

C10H21NS — CID 103073279

IUPAC2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(C)CC
InChIInChI=1S/C10H21NS/c1-5-9(2)6-11(4)7-10(3)8-12/h9,12H,3,5-8H2,1-2,4H3
InChIKeyRPHSAPFTPSNFFW-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.45
Rot. Bonds6

About 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol

2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073279) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073279
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(C)CC
InChIInChI=1S/C10H21NS/c1-5-9(2)6-11(4)7-10(3)8-12/h9,12H,3,5-8H2,1-2,4H3
InChIKeyRPHSAPFTPSNFFW-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.45
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

(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
(1-Butylazetidin-3-ylidene)methanethiol
CID 139336469
(1-Butylazetidin-3-ylidene)methylsulfanium
CID 142624926
(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol
CID 155373882
CID 174004005
CID 174004005
4-[Ethyl(2-methylbutyl)amino]but-2-ene-1-thiol
CID 80016446
4-[Methyl(3-methylbutyl)amino]but-2-ene-1-thiol
CID 80019310
4-[Bis(2-methylpropyl)amino]but-2-ene-1-thiol
CID 80020067
4-[Ethyl(2-ethylbutyl)amino]but-2-ene-1-thiol
CID 80020610
4-[Methyl(2-methylbutyl)amino]but-2-ene-1-thiol
CID 80025248
4-[Methyl(2-methylpropyl)amino]but-2-ene-1-thiol
CID 80025853
4-[Ethyl(2-methylpropyl)amino]but-2-ene-1-thiol
CID 80025956

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol (CID 103073279) is 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC(C)CC.
What is the InChIKey of 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is RPHSAPFTPSNFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-5-9(2)6-11(4)7-10(3)8-12/h9,12H,3,5-8H2,1-2,4H3.
What are the key properties of 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 187.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylbutyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).