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

C19H23NO2S2 — CID 24895549

IUPAC(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SCCCN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C19H23NO2S2/c1-21-16-7-2-4-9-18(16)23-12-6-11-20-15-13-22-17-8-3-5-10-19(17)24-14-15/h2-5,7-10,15,20H,6,11-14H2,1H3/t15-/m1/s1
InChIKeyCKOXBXDNXQLDEN-OAHLLOKOSA-N
MW361.53 g/mol
LogP4.32
Rot. Bonds7

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

(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 24895549) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID24895549
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Name(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SCCCN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C19H23NO2S2/c1-21-16-7-2-4-9-18(16)23-12-6-11-20-15-13-22-17-8-3-5-10-19(17)24-14-15/h2-5,7-10,15,20H,6,11-14H2,1H3/t15-/m1/s1
InChIKeyCKOXBXDNXQLDEN-OAHLLOKOSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine with MolForge

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Related Compounds

Tiprenolol
CID 38353
(3-Phenylsulfanyl-propyl)-(2-p-tolyloxy-ethyl)-amine
CID 10638052
1-Butanamine, N-methyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046511
N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 134143085
N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine
CID 134153527
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
Tiprenolol Hydrochloride
CID 9947997
2-phenoxy-N-[2-(phenylsulfanyl)ethyl]acetamide
CID 2899466
(3R)-N-[(2S)-2-methoxy-3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 9930378

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 24895549) is (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is COc1ccccc1SCCCN[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is CKOXBXDNXQLDEN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO2S2/c1-21-16-7-2-4-9-18(16)23-12-6-11-20-15-13-22-17-8-3-5-10-19(17)24-14-15/h2-5,7-10,15,20H,6,11-14H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 361.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-methoxyphenyl)sulfanylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 24895549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).