(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol

C15H21NOS — CID 165065763

IUPAC(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol
SMILESCC1(C)Cc2ccccc2[C@](S)([C@H]2CCCN2)O1
InChIInChI=1S/C15H21NOS/c1-14(2)10-11-6-3-4-7-12(11)15(18,17-14)13-8-5-9-16-13/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3/t13-,15+/m1/s1
InChIKeyRXVZCYMLQNYRAH-HIFRSBDPSA-N
MW263.41 g/mol
LogP2.87
Rot. Bonds1

About (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol

(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol (PubChem CID 165065763) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol.

Molecular Properties

Compound Name(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol
PubChem CID165065763
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol
SMILESCC1(C)Cc2ccccc2[C@](S)([C@H]2CCCN2)O1
InChIInChI=1S/C15H21NOS/c1-14(2)10-11-6-3-4-7-12(11)15(18,17-14)13-8-5-9-16-13/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3/t13-,15+/m1/s1
InChIKeyRXVZCYMLQNYRAH-HIFRSBDPSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-2,3-dihydroinden-1-yl)pyrrolidine
CID 122502681
2-[1-(5-methylfuran-2-yl)cyclopropyl]pyrrolidine
CID 112714948
13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1-ol
CID 58123800
(2,2-dimethyl-3H-1-benzofuran-7-yl)-pyrrolidin-2-ylmethanol
CID 64512506
spiro[bicyclo[4.1.0]heptane-7,7'-bicyclo[4.2.0]octa-1,3,5-triene]
CID 101167605
3-hydroxy-3-pyrrolidin-2-yl-1H-indol-2-one
CID 83034122
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]pyrrolidine
CID 102820001
2-[5-(2-methylphenyl)tetrazol-5-yl]piperidine
CID 90688343
CID 163912857
CID 163912857
ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 54557495
11-methyl-10,14-dioxatetracyclo[9.2.1.01,9.02,7]tetradeca-2,4,6-triene
CID 121395463
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol?
The IUPAC name of (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol (CID 165065763) is (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol.
What is the SMILES notation for (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol?
The canonical SMILES for (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol is CC1(C)Cc2ccccc2[C@](S)([C@H]2CCCN2)O1.
What is the InChIKey of (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol?
The InChIKey is RXVZCYMLQNYRAH-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H21NOS/c1-14(2)10-11-6-3-4-7-12(11)15(18,17-14)13-8-5-9-16-13/h3-4,6-7,13,16,18H,5,8-10H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol?
(1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol has a molecular weight of 263.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-dimethyl-1-[(2R)-pyrrolidin-2-yl]-4H-isochromene-1-thiol is sourced from PubChem (CID 165065763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).