4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol

C14H30O5S3 — CID 15112243

IUPAC4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol
SMILESCCCCS(=O)(=O)C(CC(O)CSCC)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(11-13(15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3
InChIKeyJGNRGAYSVDSZOK-UHFFFAOYSA-N
MW374.59 g/mol
LogP2.25
Rot. Bonds13

About 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol

4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol (PubChem CID 15112243) has the molecular formula C14H30O5S3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol.

Molecular Properties

Compound Name4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol
PubChem CID15112243
Molecular FormulaC14H30O5S3
Molecular Weight374.59 g/mol
Exact Mass374.13
IUPAC Name4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol
SMILESCCCCS(=O)(=O)C(CC(O)CSCC)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(11-13(15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3
InChIKeyJGNRGAYSVDSZOK-UHFFFAOYSA-N
XLogP2.25
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol?
The IUPAC name of 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol (CID 15112243) is 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol.
What is the SMILES notation for 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol?
The canonical SMILES for 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol is CCCCS(=O)(=O)C(CC(O)CSCC)S(=O)(=O)CCCC.
What is the InChIKey of 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol?
The InChIKey is JGNRGAYSVDSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(11-13(15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3.
What are the key properties of 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol?
4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol has a molecular weight of 374.59 g/mol, XLogP of 2.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(butylsulfonyl)-1-ethylsulfanylbutan-2-ol is sourced from PubChem (CID 15112243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).