2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol

C20H25NO2S2 — CID 21055299

IUPAC2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol
SMILESCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C20H25NO2S2/c1-14(12-24-19-9-5-6-15(2)20(19)22)10-21-16-11-23-17-7-3-4-8-18(17)25-13-16/h3-9,14,16,21-22H,10-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKHMJPCBCJWSRNL-GOEBONIOSA-N
MW375.56 g/mol
LogP4.57
Rot. Bonds6

About 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol

2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol (PubChem CID 21055299) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol.

Molecular Properties

Compound Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol
PubChem CID21055299
Molecular FormulaC20H25NO2S2
Molecular Weight375.56 g/mol
Exact Mass375.13
IUPAC Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol
SMILESCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C20H25NO2S2/c1-14(12-24-19-9-5-6-15(2)20(19)22)10-21-16-11-23-17-7-3-4-8-18(17)25-13-16/h3-9,14,16,21-22H,10-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKHMJPCBCJWSRNL-GOEBONIOSA-N
XLogP4.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol?
The IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol (CID 21055299) is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol.
What is the SMILES notation for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol?
The canonical SMILES for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol is Cc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O.
What is the InChIKey of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol?
The InChIKey is KHMJPCBCJWSRNL-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-14(12-24-19-9-5-6-15(2)20(19)22)10-21-16-11-23-17-7-3-4-8-18(17)25-13-16/h3-9,14,16,21-22H,10-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol?
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol has a molecular weight of 375.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methylphenol is sourced from PubChem (CID 21055299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).