2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol

C8H16OS2 — CID 13003572

IUPAC2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol
SMILESCCC(O)C(C)=C(SC)SC
InChIInChI=1S/C8H16OS2/c1-5-7(9)6(2)8(10-3)11-4/h7,9H,5H2,1-4H3
InChIKeyXZNVDPBOUMFNQC-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.71
Rot. Bonds4

About 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol

2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol (PubChem CID 13003572) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol.

Molecular Properties

Compound Name2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol
PubChem CID13003572
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol
SMILESCCC(O)C(C)=C(SC)SC
InChIInChI=1S/C8H16OS2/c1-5-7(9)6(2)8(10-3)11-4/h7,9H,5H2,1-4H3
InChIKeyXZNVDPBOUMFNQC-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol?
The IUPAC name of 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol (CID 13003572) is 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol.
What is the SMILES notation for 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol?
The canonical SMILES for 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol is CCC(O)C(C)=C(SC)SC.
What is the InChIKey of 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol?
The InChIKey is XZNVDPBOUMFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-5-7(9)6(2)8(10-3)11-4/h7,9H,5H2,1-4H3.
What are the key properties of 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol?
2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol has a molecular weight of 192.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-bis(methylsulfanyl)pent-1-en-3-ol is sourced from PubChem (CID 13003572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).