2-propan-2-ylsulfanylhex-4-en-3-ol

C9H18OS — CID 154521593

IUPAC2-propan-2-ylsulfanylhex-4-en-3-ol
SMILESCC=CC(O)C(C)SC(C)C
InChIInChI=1S/C9H18OS/c1-5-6-9(10)8(4)11-7(2)3/h5-10H,1-4H3
InChIKeySEWMXTABIBABME-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.45
Rot. Bonds4

About 2-propan-2-ylsulfanylhex-4-en-3-ol

2-propan-2-ylsulfanylhex-4-en-3-ol (PubChem CID 154521593) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylhex-4-en-3-ol.

Molecular Properties

Compound Name2-propan-2-ylsulfanylhex-4-en-3-ol
PubChem CID154521593
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-propan-2-ylsulfanylhex-4-en-3-ol
SMILESCC=CC(O)C(C)SC(C)C
InChIInChI=1S/C9H18OS/c1-5-6-9(10)8(4)11-7(2)3/h5-10H,1-4H3
InChIKeySEWMXTABIBABME-UHFFFAOYSA-N
XLogP2.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.45
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 2-propan-2-ylsulfanylhex-4-en-3-ol?
The IUPAC name of 2-propan-2-ylsulfanylhex-4-en-3-ol (CID 154521593) is 2-propan-2-ylsulfanylhex-4-en-3-ol.
What is the SMILES notation for 2-propan-2-ylsulfanylhex-4-en-3-ol?
The canonical SMILES for 2-propan-2-ylsulfanylhex-4-en-3-ol is CC=CC(O)C(C)SC(C)C.
What is the InChIKey of 2-propan-2-ylsulfanylhex-4-en-3-ol?
The InChIKey is SEWMXTABIBABME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-6-9(10)8(4)11-7(2)3/h5-10H,1-4H3.
What are the key properties of 2-propan-2-ylsulfanylhex-4-en-3-ol?
2-propan-2-ylsulfanylhex-4-en-3-ol has a molecular weight of 174.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylhex-4-en-3-ol is sourced from PubChem (CID 154521593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).