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

C10H18O2S — CID 126599102

IUPAC4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene
SMILESCC=CC(C=CC)(OC(C)C)SO
InChIInChI=1S/C10H18O2S/c1-5-7-10(13-11,8-6-2)12-9(3)4/h5-9,11H,1-4H3
InChIKeyXWRDRXPWONAEQA-UHFFFAOYSA-N
MW202.32 g/mol
LogP3.47
Rot. Bonds5

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

4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene (PubChem CID 126599102) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene.

Molecular Properties

Compound Name4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene
PubChem CID126599102
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene
SMILESCC=CC(C=CC)(OC(C)C)SO
InChIInChI=1S/C10H18O2S/c1-5-7-10(13-11,8-6-2)12-9(3)4/h5-9,11H,1-4H3
InChIKeyXWRDRXPWONAEQA-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-yloxyhepta-2,5-diene?
The IUPAC name of 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene (CID 126599102) is 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene.
What is the SMILES notation for 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene?
The canonical SMILES for 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene is CC=CC(C=CC)(OC(C)C)SO.
What is the InChIKey of 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene?
The InChIKey is XWRDRXPWONAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-5-7-10(13-11,8-6-2)12-9(3)4/h5-9,11H,1-4H3.
What are the key properties of 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene?
4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene has a molecular weight of 202.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-4-propan-2-yloxyhepta-2,5-diene is sourced from PubChem (CID 126599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).