(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one

C12H10ClNO3S — CID 41104585

IUPAC(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nc3cc(Cl)ccc3o2)C(=O)O1
InChIInChI=1S/C12H10ClNO3S/c1-6-4-10(11(15)16-6)18-12-14-8-5-7(13)2-3-9(8)17-12/h2-3,5-6,10H,4H2,1H3/t6-,10-/m1/s1
InChIKeyHBQIVTDOODWXSZ-LHLIQPBNSA-N
MW283.74 g/mol
LogP3.28
Rot. Bonds2

About (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one

(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one (PubChem CID 41104585) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
PubChem CID41104585
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nc3cc(Cl)ccc3o2)C(=O)O1
InChIInChI=1S/C12H10ClNO3S/c1-6-4-10(11(15)16-6)18-12-14-8-5-7(13)2-3-9(8)17-12/h2-3,5-6,10H,4H2,1H3/t6-,10-/m1/s1
InChIKeyHBQIVTDOODWXSZ-LHLIQPBNSA-N
XLogP3.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one (CID 41104585) is (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@@H](Sc2nc3cc(Cl)ccc3o2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
The InChIKey is HBQIVTDOODWXSZ-LHLIQPBNSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-6-4-10(11(15)16-6)18-12-14-8-5-7(13)2-3-9(8)17-12/h2-3,5-6,10H,4H2,1H3/t6-,10-/m1/s1.
What are the key properties of (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one?
(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one has a molecular weight of 283.74 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 41104585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).