ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane

C8H19NOS — CID 153330745

IUPACethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane
SMILESCC.CN1CCOC2CC21.S
InChIInChI=1S/C6H11NO.C2H6.H2S/c1-7-2-3-8-6-4-5(6)7;1-2;/h5-6H,2-4H2,1H3;1-2H3;1H2
InChIKeyKRFKFCRFEVIQFW-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.23
Rot. Bonds

About ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane

ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane (PubChem CID 153330745) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane.

Molecular Properties

Compound Nameethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane
PubChem CID153330745
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Nameethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane
SMILESCC.CN1CCOC2CC21.S
InChIInChI=1S/C6H11NO.C2H6.H2S/c1-7-2-3-8-6-4-5(6)7;1-2;/h5-6H,2-4H2,1H3;1-2H3;1H2
InChIKeyKRFKFCRFEVIQFW-UHFFFAOYSA-N
XLogP1.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 176638930
2-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)ethanamine
CID 122687134
5-(2-methylpropyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 126997699
5-(3-fluoropropyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 130934127
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CID 143986046
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1-[3-[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-1-yl]ethanone
CID 129491378
(4aR,7aR)-4-methyl-6-(3-piperidin-1-ylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446177
(4aR,8aR)-7-methoxy-4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
CID 18600295
(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane?
The IUPAC name of ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane (CID 153330745) is ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane.
What is the SMILES notation for ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane?
The canonical SMILES for ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane is CC.CN1CCOC2CC21.S.
What is the InChIKey of ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane?
The InChIKey is KRFKFCRFEVIQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C2H6.H2S/c1-7-2-3-8-6-4-5(6)7;1-2;/h5-6H,2-4H2,1H3;1-2H3;1H2.
What are the key properties of ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane?
ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane has a molecular weight of 177.31 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane is sourced from PubChem (CID 153330745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).