1-tert-butylsulfanylbutan-2-ol

C8H18OS — CID 546549

IUPAC1-tert-butylsulfanylbutan-2-ol
SMILESCCC(O)CSC(C)(C)C
InChIInChI=1S/C8H18OS/c1-5-7(9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyDJNBTWOSKBDQMS-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.29
Rot. Bonds3

About 1-tert-butylsulfanylbutan-2-ol

1-tert-butylsulfanylbutan-2-ol (PubChem CID 546549) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is 1-tert-butylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanylbutan-2-ol
PubChem CID546549
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Name1-tert-butylsulfanylbutan-2-ol
SMILESCCC(O)CSC(C)(C)C
InChIInChI=1S/C8H18OS/c1-5-7(9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyDJNBTWOSKBDQMS-UHFFFAOYSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylbutan-2-ol?
The IUPAC name of 1-tert-butylsulfanylbutan-2-ol (CID 546549) is 1-tert-butylsulfanylbutan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanylbutan-2-ol?
The canonical SMILES for 1-tert-butylsulfanylbutan-2-ol is CCC(O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanylbutan-2-ol?
The InChIKey is DJNBTWOSKBDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS/c1-5-7(9)6-10-8(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 1-tert-butylsulfanylbutan-2-ol?
1-tert-butylsulfanylbutan-2-ol has a molecular weight of 162.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylbutan-2-ol is sourced from PubChem (CID 546549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).