8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C12H16ClNS — CID 105356779

IUPAC8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)C1SCc2c(Cl)cccc2C1N
InChIInChI=1S/C12H16ClNS/c1-7(2)12-11(14)8-4-3-5-10(13)9(8)6-15-12/h3-5,7,11-12H,6,14H2,1-2H3
InChIKeyKTMDYGSNTRHWDW-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.61
Rot. Bonds1

About 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356779) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356779
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)C1SCc2c(Cl)cccc2C1N
InChIInChI=1S/C12H16ClNS/c1-7(2)12-11(14)8-4-3-5-10(13)9(8)6-15-12/h3-5,7,11-12H,6,14H2,1-2H3
InChIKeyKTMDYGSNTRHWDW-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356551
8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880090
5-chloro-8-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 103052051
7-chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369467
1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 171768970
(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 161082313
8-methoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356806
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
1-(7-chloro-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 83909904
3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356533
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388
8-chloro-3-methyl-1H-isothiochromen-4-one
CID 82887834

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356779) is 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is CC(C)C1SCc2c(Cl)cccc2C1N.
What is the InChIKey of 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is KTMDYGSNTRHWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-7(2)12-11(14)8-4-3-5-10(13)9(8)6-15-12/h3-5,7,11-12H,6,14H2,1-2H3.
What are the key properties of 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 241.79 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).