(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione

C5H6OS — CID 102004015

IUPAC(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione
SMILESS=C1OC[C@@H]2C[C@H]12
InChIInChI=1S/C5H6OS/c7-5-4-1-3(4)2-6-5/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyYDTXWIRPZIMPAF-IMJSIDKUSA-N
MW114.17 g/mol
LogP0.98
Rot. Bonds

About (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione

(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione (PubChem CID 102004015) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione.

Molecular Properties

Compound Name(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione
PubChem CID102004015
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione
SMILESS=C1OC[C@@H]2C[C@H]12
InChIInChI=1S/C5H6OS/c7-5-4-1-3(4)2-6-5/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyYDTXWIRPZIMPAF-IMJSIDKUSA-N
XLogP0.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-3-thione
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4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene
CID 171417596
(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-2-thione
CID 131144176
(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 100967847
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
CID 144980589
6-ethenyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
CID 70311228
(5S)-5-ethyl-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-one
CID 143875920
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
methyl 4-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylate
CID 146565565
(10R)-10-methyl-5-oxatricyclo[5.2.1.03,8]decan-4-one
CID 58140396
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713369
methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione?
The IUPAC name of (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione (CID 102004015) is (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione.
What is the SMILES notation for (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione?
The canonical SMILES for (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione is S=C1OC[C@@H]2C[C@H]12.
What is the InChIKey of (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione?
The InChIKey is YDTXWIRPZIMPAF-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H6OS/c7-5-4-1-3(4)2-6-5/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione?
(1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione has a molecular weight of 114.17 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-oxabicyclo[3.1.0]hexane-2-thione is sourced from PubChem (CID 102004015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).