O-pentyl 2-iodoethanethioate

C7H13IOS — CID 151323830

IUPACO-pentyl 2-iodoethanethioate
SMILESCCCCCOC(=S)CI
InChIInChI=1S/C7H13IOS/c1-2-3-4-5-9-7(10)6-8/h2-6H2,1H3
InChIKeyOHAHAVAHPNYWQR-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.96
Rot. Bonds5

About O-pentyl 2-iodoethanethioate

O-pentyl 2-iodoethanethioate (PubChem CID 151323830) has the molecular formula C7H13IOS and a molecular weight of 272.15 g/mol. Its IUPAC name is O-pentyl 2-iodoethanethioate.

Molecular Properties

Compound NameO-pentyl 2-iodoethanethioate
PubChem CID151323830
Molecular FormulaC7H13IOS
Molecular Weight272.15 g/mol
Exact Mass271.97
IUPAC NameO-pentyl 2-iodoethanethioate
SMILESCCCCCOC(=S)CI
InChIInChI=1S/C7H13IOS/c1-2-3-4-5-9-7(10)6-8/h2-6H2,1H3
InChIKeyOHAHAVAHPNYWQR-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
O-tridecyl ethanethioate
CID 140979354
sodium pentoxymethanedithioate
CID 23679263
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-propyl hexanethioate
CID 139806160
nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
CID 87972145
CID 87972145
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
disodium bis(4-sulfanylidene-4-tetradecoxybutanoate)
CID 86736515

Frequently Asked Questions

What is the IUPAC name of O-pentyl 2-iodoethanethioate?
The IUPAC name of O-pentyl 2-iodoethanethioate (CID 151323830) is O-pentyl 2-iodoethanethioate.
What is the SMILES notation for O-pentyl 2-iodoethanethioate?
The canonical SMILES for O-pentyl 2-iodoethanethioate is CCCCCOC(=S)CI.
What is the InChIKey of O-pentyl 2-iodoethanethioate?
The InChIKey is OHAHAVAHPNYWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IOS/c1-2-3-4-5-9-7(10)6-8/h2-6H2,1H3.
What are the key properties of O-pentyl 2-iodoethanethioate?
O-pentyl 2-iodoethanethioate has a molecular weight of 272.15 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentyl 2-iodoethanethioate is sourced from PubChem (CID 151323830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).