3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol

C11H17NO3S — CID 71924614

IUPAC3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1noc2c1CCCC2
InChIInChI=1S/C11H17NO3S/c13-5-8(14)6-16-7-10-9-3-1-2-4-11(9)15-12-10/h8,13-14H,1-7H2
InChIKeyDNSHXHFQRWPHFI-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.14
Rot. Bonds5

About 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol

3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 71924614) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol
PubChem CID71924614
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1noc2c1CCCC2
InChIInChI=1S/C11H17NO3S/c13-5-8(14)6-16-7-10-9-3-1-2-4-11(9)15-12-10/h8,13-14H,1-7H2
InChIKeyDNSHXHFQRWPHFI-UHFFFAOYSA-N
XLogP1.14
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol (CID 71924614) is 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCc1noc2c1CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is DNSHXHFQRWPHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-5-8(14)6-16-7-10-9-3-1-2-4-11(9)15-12-10/h8,13-14H,1-7H2.
What are the key properties of 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol?
3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 243.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 71924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).