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

C21H27NO3S2 — CID 21055348

IUPAC(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C21H27NO3S2/c1-16(13-26-21-10-6-4-8-19(21)25-15-23-2)11-22-17-12-24-18-7-3-5-9-20(18)27-14-17/h3-10,16-17,22H,11-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyCYVTVFDSDBPWQQ-DLBZAZTESA-N
MW405.59 g/mol
LogP4.54
Rot. Bonds9

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

(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055348) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055348
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C21H27NO3S2/c1-16(13-26-21-10-6-4-8-19(21)25-15-23-2)11-22-17-12-24-18-7-3-5-9-20(18)27-14-17/h3-10,16-17,22H,11-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyCYVTVFDSDBPWQQ-DLBZAZTESA-N
XLogP4.54
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055348) is (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is COCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is CYVTVFDSDBPWQQ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-16(13-26-21-10-6-4-8-19(21)25-15-23-2)11-22-17-12-24-18-7-3-5-9-20(18)27-14-17/h3-10,16-17,22H,11-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 405.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).