O-propan-2-yl hexanethioate

C9H18OS — CID 57359584

IUPACO-propan-2-yl hexanethioate
SMILESCCCCCC(=S)OC(C)C
InChIInChI=1S/C9H18OS/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3
InChIKeyMRPKGPCTAVJDHR-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.32
Rot. Bonds5

About O-propan-2-yl hexanethioate

O-propan-2-yl hexanethioate (PubChem CID 57359584) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is O-propan-2-yl hexanethioate.

Molecular Properties

Compound NameO-propan-2-yl hexanethioate
PubChem CID57359584
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameO-propan-2-yl hexanethioate
SMILESCCCCCC(=S)OC(C)C
InChIInChI=1S/C9H18OS/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3
InChIKeyMRPKGPCTAVJDHR-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl hexanethioate?
The IUPAC name of O-propan-2-yl hexanethioate (CID 57359584) is O-propan-2-yl hexanethioate.
What is the SMILES notation for O-propan-2-yl hexanethioate?
The canonical SMILES for O-propan-2-yl hexanethioate is CCCCCC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl hexanethioate?
The InChIKey is MRPKGPCTAVJDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of O-propan-2-yl hexanethioate?
O-propan-2-yl hexanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl hexanethioate is sourced from PubChem (CID 57359584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).