2-tert-butylsulfanyloxane

C9H18OS — CID 534605

IUPAC2-tert-butylsulfanyloxane
SMILESCC(C)(C)SC1CCCCO1
InChIInChI=1S/C9H18OS/c1-9(2,3)11-8-6-4-5-7-10-8/h8H,4-7H2,1-3H3
InChIKeyZLUOBDVBCTXRMC-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.04
Rot. Bonds1

About 2-tert-butylsulfanyloxane

2-tert-butylsulfanyloxane (PubChem CID 534605) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-tert-butylsulfanyloxane.

Molecular Properties

Compound Name2-tert-butylsulfanyloxane
PubChem CID534605
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-tert-butylsulfanyloxane
SMILESCC(C)(C)SC1CCCCO1
InChIInChI=1S/C9H18OS/c1-9(2,3)11-8-6-4-5-7-10-8/h8H,4-7H2,1-3H3
InChIKeyZLUOBDVBCTXRMC-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyloxane?
The IUPAC name of 2-tert-butylsulfanyloxane (CID 534605) is 2-tert-butylsulfanyloxane.
What is the SMILES notation for 2-tert-butylsulfanyloxane?
The canonical SMILES for 2-tert-butylsulfanyloxane is CC(C)(C)SC1CCCCO1.
What is the InChIKey of 2-tert-butylsulfanyloxane?
The InChIKey is ZLUOBDVBCTXRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-9(2,3)11-8-6-4-5-7-10-8/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyloxane?
2-tert-butylsulfanyloxane has a molecular weight of 174.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyloxane is sourced from PubChem (CID 534605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).