ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane

C14H36OS — CID 143378223

IUPACethane;1-ethylsulfanyl-1-methoxy-2-methylbutane
SMILESCC.CC.CC.CCSC(OC)C(C)CC
InChIInChI=1S/C8H18OS.3C2H6/c1-5-7(3)8(9-4)10-6-2;3*1-2/h7-8H,5-6H2,1-4H3;3*1-2H3
InChIKeyVUEWYAWSCHCBIS-UHFFFAOYSA-N
MW252.51 g/mol
LogP5.84
Rot. Bonds5

About ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane

ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane (PubChem CID 143378223) has the molecular formula C14H36OS and a molecular weight of 252.51 g/mol. Its IUPAC name is ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane.

Molecular Properties

Compound Nameethane;1-ethylsulfanyl-1-methoxy-2-methylbutane
PubChem CID143378223
Molecular FormulaC14H36OS
Molecular Weight252.51 g/mol
Exact Mass252.25
IUPAC Nameethane;1-ethylsulfanyl-1-methoxy-2-methylbutane
SMILESCC.CC.CC.CCSC(OC)C(C)CC
InChIInChI=1S/C8H18OS.3C2H6/c1-5-7(3)8(9-4)10-6-2;3*1-2/h7-8H,5-6H2,1-4H3;3*1-2H3
InChIKeyVUEWYAWSCHCBIS-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Oxathiane, 2-ethyl-4,4-dimethyl-
CID 18539814
2,5-Diisopropyl-1,3-oxathiane
CID 557698
1-[1-(2-Methylpropoxy)ethylsulfanyl]butane
CID 102336795
1,3-Oxathiane, 5-isopropyl-2-methyl-
CID 557922
(2S,5S)-2,5-diisopropyl-1,3-oxathiane
CID 643432
Vrfvbddezikqox-sfyzadrcsa-
CID 23240273
(2R,5R)-2-methyl-5-propan-2-yl-1,3-oxathiane
CID 92860765
(2R,5S)-2-methyl-5-propan-2-yl-1,3-oxathiane
CID 92860766
1-(Ethylsulfanyl)-1-methoxy-2-methylpropane
CID 13228615
O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
CID 13441495
2-(2-Methylpropoxy)thiolane
CID 15207543
4,4-Dimethyl-2-propyl-1,3-oxathiane
CID 18539815

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane?
The IUPAC name of ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane (CID 143378223) is ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane.
What is the SMILES notation for ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane?
The canonical SMILES for ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane is CC.CC.CC.CCSC(OC)C(C)CC.
What is the InChIKey of ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane?
The InChIKey is VUEWYAWSCHCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS.3C2H6/c1-5-7(3)8(9-4)10-6-2;3*1-2/h7-8H,5-6H2,1-4H3;3*1-2H3.
What are the key properties of ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane?
ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane has a molecular weight of 252.51 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethylsulfanyl-1-methoxy-2-methylbutane is sourced from PubChem (CID 143378223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).