(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C20H25NO2S2 — CID 11566989

IUPAC(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyHZQHAAFWVRDHMZ-JKSUJKDBSA-N
MW375.56 g/mol
LogP4.57
Rot. Bonds7

About (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 11566989) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID11566989
Molecular FormulaC20H25NO2S2
Molecular Weight375.56 g/mol
Exact Mass375.13
IUPAC Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyHZQHAAFWVRDHMZ-JKSUJKDBSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 11566989) is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is HZQHAAFWVRDHMZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 375.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 11566989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).