4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol

C9H16OS — CID 138536156

IUPAC4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol
SMILESC=C(C)CCSCCC(=C)O
InChIInChI=1S/C9H16OS/c1-8(2)4-6-11-7-5-9(3)10/h10H,1,3-7H2,2H3
InChIKeyZREYRBXRBFLTLG-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.15
Rot. Bonds6

About 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol

4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol (PubChem CID 138536156) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol.

Molecular Properties

Compound Name4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol
PubChem CID138536156
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol
SMILESC=C(C)CCSCCC(=C)O
InChIInChI=1S/C9H16OS/c1-8(2)4-6-11-7-5-9(3)10/h10H,1,3-7H2,2H3
InChIKeyZREYRBXRBFLTLG-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol?
The IUPAC name of 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol (CID 138536156) is 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol.
What is the SMILES notation for 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol?
The canonical SMILES for 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol is C=C(C)CCSCCC(=C)O.
What is the InChIKey of 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol?
The InChIKey is ZREYRBXRBFLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)4-6-11-7-5-9(3)10/h10H,1,3-7H2,2H3.
What are the key properties of 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol?
4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol has a molecular weight of 172.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enylsulfanyl)but-1-en-2-ol is sourced from PubChem (CID 138536156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).