(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H22FNOS2 — CID 97101836

IUPAC(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCSC1(CN[C@H]2CCSc3ccc(F)cc32)CCOCC1
InChIInChI=1S/C16H22FNOS2/c1-20-16(5-7-19-8-6-16)11-18-14-4-9-21-15-3-2-12(17)10-13(14)15/h2-3,10,14,18H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyPREGHAZMVIVDPM-AWEZNQCLSA-N
MW327.49 g/mol
LogP3.86
Rot. Bonds4

About (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 97101836) has the molecular formula C16H22FNOS2 and a molecular weight of 327.49 g/mol. Its IUPAC name is (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID97101836
Molecular FormulaC16H22FNOS2
Molecular Weight327.49 g/mol
Exact Mass327.11
IUPAC Name(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCSC1(CN[C@H]2CCSc3ccc(F)cc32)CCOCC1
InChIInChI=1S/C16H22FNOS2/c1-20-16(5-7-19-8-6-16)11-18-14-4-9-21-15-3-2-12(17)10-13(14)15/h2-3,10,14,18H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyPREGHAZMVIVDPM-AWEZNQCLSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 97101836) is (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is CSC1(CN[C@H]2CCSc3ccc(F)cc32)CCOCC1.
What is the InChIKey of (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PREGHAZMVIVDPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22FNOS2/c1-20-16(5-7-19-8-6-16)11-18-14-4-9-21-15-3-2-12(17)10-13(14)15/h2-3,10,14,18H,4-9,11H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 327.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 97101836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).