(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine

C14H17NS — CID 821826

IUPAC(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)[C@@H]1NCCc2c1sc1ccccc21
InChIInChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyGLVTXPPAWNTQFP-ZDUSSCGKSA-N
MW231.36 g/mol
LogP3.74
Rot. Bonds1

About (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine

(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine (PubChem CID 821826) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
PubChem CID821826
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)[C@@H]1NCCc2c1sc1ccccc21
InChIInChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyGLVTXPPAWNTQFP-ZDUSSCGKSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
CID 11355956
1-(3-chloro-1-benzothiophen-2-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 71115940
N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
CID 142603203
5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
CID 114287059
2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 12666898
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
CID 11772200
7-phenyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 55068608
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924

Frequently Asked Questions

What is the IUPAC name of (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine (CID 821826) is (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine is CC(C)[C@@H]1NCCc2c1sc1ccccc21.
What is the InChIKey of (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is GLVTXPPAWNTQFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine?
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 231.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 821826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).