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

C21H27NO2S2 — CID 21055303

IUPAC(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
InChIInChI=1S/C21H27NO2S2/c1-3-16(14-25-20-10-6-4-8-18(20)23-2)12-22-17-13-24-19-9-5-7-11-21(19)26-15-17/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyYKMHUVRYCCGBDD-DLBZAZTESA-N
MW389.59 g/mol
LogP4.96
Rot. Bonds8

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

(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055303) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055303
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
InChIInChI=1S/C21H27NO2S2/c1-3-16(14-25-20-10-6-4-8-18(20)23-2)12-22-17-13-24-19-9-5-7-11-21(19)26-15-17/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyYKMHUVRYCCGBDD-DLBZAZTESA-N
XLogP4.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Phenylsulfanyl-propyl)-(2-p-tolyloxy-ethyl)-amine
CID 10638052
(S)-2-[(R)-(2-Ethoxy-phenoxy)-phenyl-methyl]-morpholine
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(2S)-2-[(S)-[2-(2-fluoroethoxy)phenyl]sulfanyl-phenylmethyl]morpholine
CID 44457051
1-Butanamine, N-methyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046511
(2S)-2-[(S)-[2-(3-fluoropropoxy)phenyl]sulfanyl-phenylmethyl]morpholine
CID 24936132
F-15845 free base
CID 11566989
Late/Na blocker F-15741
CID 21055299
F-15845
CID 72941926
1-Propanamine, N-methyl-3-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046509
(3R)-N-[(2S)-2-methoxy-3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 9930378
(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055292
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol
CID 21055294

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055303) is (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is CC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC.
What is the InChIKey of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is YKMHUVRYCCGBDD-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-3-16(14-25-20-10-6-4-8-18(20)23-2)12-22-17-13-24-19-9-5-7-11-21(19)26-15-17/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 389.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-[(2-methoxyphenyl)sulfanylmethyl]butyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).