3-(2-methylprop-2-enylsulfanyl)butan-1-ol

C8H16OS — CID 66139294

IUPAC3-(2-methylprop-2-enylsulfanyl)butan-1-ol
SMILESC=C(C)CSC(C)CCO
InChIInChI=1S/C8H16OS/c1-7(2)6-10-8(3)4-5-9/h8-9H,1,4-6H2,2-3H3
InChIKeyRDPXFCFEBHHBBX-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.07
Rot. Bonds5

About 3-(2-methylprop-2-enylsulfanyl)butan-1-ol

3-(2-methylprop-2-enylsulfanyl)butan-1-ol (PubChem CID 66139294) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)butan-1-ol
PubChem CID66139294
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-(2-methylprop-2-enylsulfanyl)butan-1-ol
SMILESC=C(C)CSC(C)CCO
InChIInChI=1S/C8H16OS/c1-7(2)6-10-8(3)4-5-9/h8-9H,1,4-6H2,2-3H3
InChIKeyRDPXFCFEBHHBBX-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-methylprop-2-enylsulfanyl)butan-1-ol?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)butan-1-ol (CID 66139294) is 3-(2-methylprop-2-enylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)butan-1-ol?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)butan-1-ol is C=C(C)CSC(C)CCO.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)butan-1-ol?
The InChIKey is RDPXFCFEBHHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-7(2)6-10-8(3)4-5-9/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)butan-1-ol?
3-(2-methylprop-2-enylsulfanyl)butan-1-ol has a molecular weight of 160.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanyl)butan-1-ol is sourced from PubChem (CID 66139294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).