2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite

C9H7IOS — CID 167449599

IUPAC2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite
SMILESOCc1cccc(C#CSI)c1
InChIInChI=1S/C9H7IOS/c10-12-5-4-8-2-1-3-9(6-8)7-11/h1-3,6,11H,7H2
InChIKeyDCPPXDPPPWZAAD-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.57
Rot. Bonds1

About 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite

2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite (PubChem CID 167449599) has the molecular formula C9H7IOS and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite
PubChem CID167449599
Molecular FormulaC9H7IOS
Molecular Weight290.13 g/mol
Exact Mass289.93
IUPAC Name2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite
SMILESOCc1cccc(C#CSI)c1
InChIInChI=1S/C9H7IOS/c10-12-5-4-8-2-1-3-9(6-8)7-11/h1-3,6,11H,7H2
InChIKeyDCPPXDPPPWZAAD-UHFFFAOYSA-N
XLogP2.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
[3-(2-trimethylsilylethynyl)phenyl]methanol
CID 68608963
(3-pent-1-ynylphenyl)methanol
CID 11159609
[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol
CID 11061880
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
1-(iodomethyl)-3-prop-1-ynylbenzene
CID 70309665
3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
1,3-bis(2-methylsulfanylethynyl)benzene
CID 145028304
[4-(4-phenylbuta-1,3-diynyl)phenyl]methanol
CID 134949933

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite (CID 167449599) is 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite is OCc1cccc(C#CSI)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite?
The InChIKey is DCPPXDPPPWZAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS/c10-12-5-4-8-2-1-3-9(6-8)7-11/h1-3,6,11H,7H2.
What are the key properties of 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite?
2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite has a molecular weight of 290.13 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 167449599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).