1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C18H30N2O3S — CID 45203205

IUPAC1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC(C)C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C18H30N2O3S/c1-14(2)19-11-15-4-5-17(18(10-15)22-3)23-13-16(21)12-20-6-8-24-9-7-20/h4-5,10,14,16,19,21H,6-9,11-13H2,1-3H3
InChIKeyWECRJSDZEOXDOB-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.98
Rot. Bonds9

About 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45203205) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45203205
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC(C)C)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C18H30N2O3S/c1-14(2)19-11-15-4-5-17(18(10-15)22-3)23-13-16(21)12-20-6-8-24-9-7-20/h4-5,10,14,16,19,21H,6-9,11-13H2,1-3H3
InChIKeyWECRJSDZEOXDOB-UHFFFAOYSA-N
XLogP1.98
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45203205) is 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNC(C)C)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is WECRJSDZEOXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-14(2)19-11-15-4-5-17(18(10-15)22-3)23-13-16(21)12-20-6-8-24-9-7-20/h4-5,10,14,16,19,21H,6-9,11-13H2,1-3H3.
What are the key properties of 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 354.52 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45203205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).