S-cyclohexyl N-iodocarbamothioate

C7H12INOS — CID 174358840

IUPACS-cyclohexyl N-iodocarbamothioate
SMILESO=C(NI)SC1CCCCC1
InChIInChI=1S/C7H12INOS/c8-9-7(10)11-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)
InChIKeyQNBNUBZWHZUIRJ-UHFFFAOYSA-N
MW285.15 g/mol
LogP3.11
Rot. Bonds1

About S-cyclohexyl N-iodocarbamothioate

S-cyclohexyl N-iodocarbamothioate (PubChem CID 174358840) has the molecular formula C7H12INOS and a molecular weight of 285.15 g/mol. Its IUPAC name is S-cyclohexyl N-iodocarbamothioate.

Molecular Properties

Compound NameS-cyclohexyl N-iodocarbamothioate
PubChem CID174358840
Molecular FormulaC7H12INOS
Molecular Weight285.15 g/mol
Exact Mass284.97
IUPAC NameS-cyclohexyl N-iodocarbamothioate
SMILESO=C(NI)SC1CCCCC1
InChIInChI=1S/C7H12INOS/c8-9-7(10)11-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)
InChIKeyQNBNUBZWHZUIRJ-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

cyclohexylsulfanylformic acid
CID 57292109
2-cyclohexylsulfanyl-2-oxoacetic acid
CID 118565596
S-cyclobutyl ethanethioate
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1,2-bis(cyclohexylsulfanyl)ethene-1,2-dithiol
CID 76563943
(cyclooctylsulfanylamino)urea
CID 151345414
S-cyclopentyl N-(4-methyl-1-oxopentan-2-yl)carbamothioate
CID 18711670
S-cyclohexyl 3-sulfanylbutanethioate
CID 87474709
S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
methyl (cyclohexyldisulfanyl)formate
CID 88806501
S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate
CID 91053037
N-cyclohexylsulfanyl-2,2-dimethylpropanamide
CID 169102891
hydroxysulfanylcyclohexane;hydrochloride
CID 70408617

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl N-iodocarbamothioate?
The IUPAC name of S-cyclohexyl N-iodocarbamothioate (CID 174358840) is S-cyclohexyl N-iodocarbamothioate.
What is the SMILES notation for S-cyclohexyl N-iodocarbamothioate?
The canonical SMILES for S-cyclohexyl N-iodocarbamothioate is O=C(NI)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl N-iodocarbamothioate?
The InChIKey is QNBNUBZWHZUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INOS/c8-9-7(10)11-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10).
What are the key properties of S-cyclohexyl N-iodocarbamothioate?
S-cyclohexyl N-iodocarbamothioate has a molecular weight of 285.15 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl N-iodocarbamothioate is sourced from PubChem (CID 174358840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).