2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol

C10H21NS — CID 103073268

IUPAC2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC)C(C)C
InChIInChI=1S/C10H21NS/c1-5-6-11(9(2)3)7-10(4)8-12/h9,12H,4-8H2,1-3H3
InChIKeyWEADLRSZGJPXGP-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.59
Rot. Bonds6

About 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol

2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073268) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073268
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC)C(C)C
InChIInChI=1S/C10H21NS/c1-5-6-11(9(2)3)7-10(4)8-12/h9,12H,4-8H2,1-3H3
InChIKeyWEADLRSZGJPXGP-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073352
2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
(1-Butylazetidin-3-ylidene)methylsulfanium
CID 142624926
4-[2-Methylpropyl(propan-2-yl)amino]but-2-ene-1-thiol
CID 80016487
4-[2-Methylpropyl(pentan-3-yl)amino]but-2-ene-1-thiol
CID 80016575
4-[Butan-2-yl(butyl)amino]but-2-ene-1-thiol
CID 80017128
4-[Propan-2-yl(propyl)amino]but-2-ene-1-thiol
CID 80024371
4-[Butan-2-yl(methyl)amino]but-2-ene-1-thiol
CID 80024496
4-[Methyl(pentan-3-yl)amino]but-2-ene-1-thiol
CID 80024531
4-[Butan-2-yl(ethyl)amino]but-2-ene-1-thiol
CID 80024604
4-[Methyl(3-methylbutan-2-yl)amino]but-2-ene-1-thiol
CID 80024911

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol (CID 103073268) is 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CCC)C(C)C.
What is the InChIKey of 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is WEADLRSZGJPXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-5-6-11(9(2)3)7-10(4)8-12/h9,12H,4-8H2,1-3H3.
What are the key properties of 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol?
2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 187.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(propyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).