1-iodobutane-1-thiol

C4H9IS — CID 22402717

IUPAC1-iodobutane-1-thiol
SMILESCCCC(S)I
InChIInChI=1S/C4H9IS/c1-2-3-4(5)6/h4,6H,2-3H2,1H3
InChIKeyPOHBVMBVAKWHSY-UHFFFAOYSA-N
MW216.09 g/mol
LogP2.48
Rot. Bonds2

About 1-iodobutane-1-thiol

1-iodobutane-1-thiol (PubChem CID 22402717) has the molecular formula C4H9IS and a molecular weight of 216.09 g/mol. Its IUPAC name is 1-iodobutane-1-thiol.

Molecular Properties

Compound Name1-iodobutane-1-thiol
PubChem CID22402717
Molecular FormulaC4H9IS
Molecular Weight216.09 g/mol
Exact Mass215.95
IUPAC Name1-iodobutane-1-thiol
SMILESCCCC(S)I
InChIInChI=1S/C4H9IS/c1-2-3-4(5)6/h4,6H,2-3H2,1H3
InChIKeyPOHBVMBVAKWHSY-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-iodononatriacontane-1-thiol
CID 87857448
1-iodooctane-1-thiol
CID 90280398
heptane-4-thiol
CID 12627260
1-bromo-1-iodobutane
CID 22138270
1-(18F)fluoropentane-2-thiol
CID 11701036
butane;bis(1-sulfanylbutan-1-ol)
CID 88805190
(4S)-4-iodooctane
CID 97300695
2-methyl-1-sulfanylpentan-1-ol
CID 154061587
2-bromo-3-iodohexane
CID 54541295
pentane-1,1-dithiol
CID 21192276
5,5-dimethyloctane-4-thiol
CID 175152485
4-iodoheptan-3-ol
CID 139645711

Frequently Asked Questions

What is the IUPAC name of 1-iodobutane-1-thiol?
The IUPAC name of 1-iodobutane-1-thiol (CID 22402717) is 1-iodobutane-1-thiol.
What is the SMILES notation for 1-iodobutane-1-thiol?
The canonical SMILES for 1-iodobutane-1-thiol is CCCC(S)I.
What is the InChIKey of 1-iodobutane-1-thiol?
The InChIKey is POHBVMBVAKWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IS/c1-2-3-4(5)6/h4,6H,2-3H2,1H3.
What are the key properties of 1-iodobutane-1-thiol?
1-iodobutane-1-thiol has a molecular weight of 216.09 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodobutane-1-thiol is sourced from PubChem (CID 22402717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).