2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol

C14H19NS — CID 103073178

IUPAC2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC(C)Cc2ccccc21
InChIInChI=1S/C14H19NS/c1-11-7-13-5-3-4-6-14(13)15(8-11)9-12(2)10-16/h3-6,11,16H,2,7-10H2,1H3
InChIKeySDNGQNKIRZFNPN-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol

2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073178) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073178
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC(C)Cc2ccccc21
InChIInChI=1S/C14H19NS/c1-11-7-13-5-3-4-6-14(13)15(8-11)9-12(2)10-16/h3-6,11,16H,2,7-10H2,1H3
InChIKeySDNGQNKIRZFNPN-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073178) is 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CC(C)Cc2ccccc21.
What is the InChIKey of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is SDNGQNKIRZFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-11-7-13-5-3-4-6-14(13)15(8-11)9-12(2)10-16/h3-6,11,16H,2,7-10H2,1H3.
What are the key properties of 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 233.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).