(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C12H17NS — CID 82888707

IUPAC(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)c1ccc2c(c1)[C@H](N)CSC2
InChIInChI=1S/C12H17NS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8,12H,6-7,13H2,1-2H3/t12-/m1/s1
InChIKeyCPBQRYVIAQQFDJ-GFCCVEGCSA-N
MW207.34 g/mol
LogP3.06
Rot. Bonds1

About (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888707) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888707
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)c1ccc2c(c1)[C@H](N)CSC2
InChIInChI=1S/C12H17NS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8,12H,6-7,13H2,1-2H3/t12-/m1/s1
InChIKeyCPBQRYVIAQQFDJ-GFCCVEGCSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888707) is (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is CC(C)c1ccc2c(c1)[C@H](N)CSC2.
What is the InChIKey of (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is CPBQRYVIAQQFDJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NS/c1-8(2)9-3-4-10-6-14-7-12(13)11(10)5-9/h3-5,8,12H,6-7,13H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
(4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 207.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).