(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide

C11H11NO3S2 — CID 40557013

IUPAC(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Sc2nc3ccccc3o2)C1
InChIInChI=1S/C11H11NO3S2/c13-17(14)6-5-8(7-17)16-11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2/t8-/m0/s1
InChIKeyIFXGOKCOTOTUHI-QMMMGPOBSA-N
MW269.35 g/mol
LogP2.11
Rot. Bonds2

About (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide

(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide (PubChem CID 40557013) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide
PubChem CID40557013
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Name(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Sc2nc3ccccc3o2)C1
InChIInChI=1S/C11H11NO3S2/c13-17(14)6-5-8(7-17)16-11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2/t8-/m0/s1
InChIKeyIFXGOKCOTOTUHI-QMMMGPOBSA-N
XLogP2.11
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)oxolan-2-one
CID 2948558
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine
CID 60705290
N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
CID 63923752
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064991
4-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 39397535
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79645704
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131944662
2-(1,3-benzoxazol-2-ylsulfanyl)-4,4-dimethylcyclohexan-1-amine
CID 64648781
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
(3R)-3-[[5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]thiolane 1,1-dioxide
CID 99975174

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide (CID 40557013) is (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide is O=S1(=O)CC[C@H](Sc2nc3ccccc3o2)C1.
What is the InChIKey of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide?
The InChIKey is IFXGOKCOTOTUHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO3S2/c13-17(14)6-5-8(7-17)16-11-12-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7H2/t8-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide?
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide has a molecular weight of 269.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide is sourced from PubChem (CID 40557013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).