1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol

C14H28OS2 — CID 71669760

IUPAC1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol
SMILESC=CCC(O)(CSC(C)(C)C)CSC(C)(C)C
InChIInChI=1S/C14H28OS2/c1-8-9-14(15,10-16-12(2,3)4)11-17-13(5,6)7/h8,15H,1,9-11H2,2-7H3
InChIKeyCRHGBIREZYMMNK-UHFFFAOYSA-N
MW276.51 g/mol
LogP4.36
Rot. Bonds6

About 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol

1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol (PubChem CID 71669760) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol
PubChem CID71669760
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol
SMILESC=CCC(O)(CSC(C)(C)C)CSC(C)(C)C
InChIInChI=1S/C14H28OS2/c1-8-9-14(15,10-16-12(2,3)4)11-17-13(5,6)7/h8,15H,1,9-11H2,2-7H3
InChIKeyCRHGBIREZYMMNK-UHFFFAOYSA-N
XLogP4.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol (CID 71669760) is 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol is C=CCC(O)(CSC(C)(C)C)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol?
The InChIKey is CRHGBIREZYMMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-8-9-14(15,10-16-12(2,3)4)11-17-13(5,6)7/h8,15H,1,9-11H2,2-7H3.
What are the key properties of 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol?
1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol has a molecular weight of 276.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol is sourced from PubChem (CID 71669760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).