4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene

C10H18OS — CID 126489220

IUPAC4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(C)C
InChIInChI=1S/C10H18OS/c1-5-7-10(12-11,8-6-2)9(3)4/h5-9,11H,1-4H3
InChIKeyLDCFSCBFKXAUEL-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.74
Rot. Bonds4

About 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene

4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene (PubChem CID 126489220) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene.

Molecular Properties

Compound Name4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene
PubChem CID126489220
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(C)C
InChIInChI=1S/C10H18OS/c1-5-7-10(12-11,8-6-2)9(3)4/h5-9,11H,1-4H3
InChIKeyLDCFSCBFKXAUEL-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene?
The IUPAC name of 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene (CID 126489220) is 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene.
What is the SMILES notation for 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene?
The canonical SMILES for 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene is CC=CC(C=CC)(SO)C(C)C.
What is the InChIKey of 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene?
The InChIKey is LDCFSCBFKXAUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-5-7-10(12-11,8-6-2)9(3)4/h5-9,11H,1-4H3.
What are the key properties of 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene?
4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene has a molecular weight of 186.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-4-propan-2-ylhepta-2,5-diene is sourced from PubChem (CID 126489220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).