O-propan-2-yl 4-methylpentanethioate

C9H18OS — CID 158822646

IUPACO-propan-2-yl 4-methylpentanethioate
SMILESCC(C)CCC(=S)OC(C)C
InChIInChI=1S/C9H18OS/c1-7(2)5-6-9(11)10-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyZZWPNLBVCAMXNW-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.17
Rot. Bonds4

About O-propan-2-yl 4-methylpentanethioate

O-propan-2-yl 4-methylpentanethioate (PubChem CID 158822646) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is O-propan-2-yl 4-methylpentanethioate.

Molecular Properties

Compound NameO-propan-2-yl 4-methylpentanethioate
PubChem CID158822646
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameO-propan-2-yl 4-methylpentanethioate
SMILESCC(C)CCC(=S)OC(C)C
InChIInChI=1S/C9H18OS/c1-7(2)5-6-9(11)10-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyZZWPNLBVCAMXNW-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-methyl-2-oxohexanoate
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2,8-dimethyl-5-methylidenenonane
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propan-2-yl 6-methylheptanoate
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1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate
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O-hexan-2-yl octanethioate
CID 90473482
iron(2+);bis(propan-2-yloxymethanedithioate)
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propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
3-methylbutyl(propan-2-yloxycarbonyl)azanide;yttrium
CID 171087984
propan-2-yl 4,6-dimethylheptanoate
CID 134189436
5-methylhex-1-en-2-ylphosphane
CID 143105119
copper bis(3-methylbutoxymethanedithioate)
CID 141361736

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 4-methylpentanethioate?
The IUPAC name of O-propan-2-yl 4-methylpentanethioate (CID 158822646) is O-propan-2-yl 4-methylpentanethioate.
What is the SMILES notation for O-propan-2-yl 4-methylpentanethioate?
The canonical SMILES for O-propan-2-yl 4-methylpentanethioate is CC(C)CCC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl 4-methylpentanethioate?
The InChIKey is ZZWPNLBVCAMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)5-6-9(11)10-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of O-propan-2-yl 4-methylpentanethioate?
O-propan-2-yl 4-methylpentanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl 4-methylpentanethioate is sourced from PubChem (CID 158822646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).