2-(1-iodoethyl)pentylcarbamothioic S-acid

C8H16INOS — CID 138557092

IUPAC2-(1-iodoethyl)pentylcarbamothioic S-acid
SMILESCCCC(CNC(=O)S)C(C)I
InChIInChI=1S/C8H16INOS/c1-3-4-7(6(2)9)5-10-8(11)12/h6-7H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyJYSGIWJBRNUURJ-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.87
Rot. Bonds5

About 2-(1-iodoethyl)pentylcarbamothioic S-acid

2-(1-iodoethyl)pentylcarbamothioic S-acid (PubChem CID 138557092) has the molecular formula C8H16INOS and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-(1-iodoethyl)pentylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(1-iodoethyl)pentylcarbamothioic S-acid
PubChem CID138557092
Molecular FormulaC8H16INOS
Molecular Weight301.19 g/mol
Exact Mass301.00
IUPAC Name2-(1-iodoethyl)pentylcarbamothioic S-acid
SMILESCCCC(CNC(=O)S)C(C)I
InChIInChI=1S/C8H16INOS/c1-3-4-7(6(2)9)5-10-8(11)12/h6-7H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyJYSGIWJBRNUURJ-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutylcarbamothioic S-acid
CID 87545764
2-(1-iodoethyl)pentan-1-amine
CID 86037084
2-sulfanyl-N-(sulfanylmethyl)pentanamide
CID 86074625
2-iodo-N-propylpropanamide
CID 64787589
(2-ethyl-3-hydroxyhexyl)urea
CID 22381162
N-[(2S)-2-hydroxypropyl]-2-propylpentanamide
CID 10058650
2-iodo-N-pentan-2-ylbutanamide
CID 149238445
CID 151540962
CID 151540962
2-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 62659666
octylcarbamothioic S-acid
CID 25085683
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
CID 87373336

Frequently Asked Questions

What is the IUPAC name of 2-(1-iodoethyl)pentylcarbamothioic S-acid?
The IUPAC name of 2-(1-iodoethyl)pentylcarbamothioic S-acid (CID 138557092) is 2-(1-iodoethyl)pentylcarbamothioic S-acid.
What is the SMILES notation for 2-(1-iodoethyl)pentylcarbamothioic S-acid?
The canonical SMILES for 2-(1-iodoethyl)pentylcarbamothioic S-acid is CCCC(CNC(=O)S)C(C)I.
What is the InChIKey of 2-(1-iodoethyl)pentylcarbamothioic S-acid?
The InChIKey is JYSGIWJBRNUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INOS/c1-3-4-7(6(2)9)5-10-8(11)12/h6-7H,3-5H2,1-2H3,(H2,10,11,12).
What are the key properties of 2-(1-iodoethyl)pentylcarbamothioic S-acid?
2-(1-iodoethyl)pentylcarbamothioic S-acid has a molecular weight of 301.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodoethyl)pentylcarbamothioic S-acid is sourced from PubChem (CID 138557092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).