2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane

C12H27IN2S2 — CID 158701995

IUPAC2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane
SMILESIC1CCC1.NCCS.NCCSC1CCC1
InChIInChI=1S/C6H13NS.C4H7I.C2H7NS/c7-4-5-8-6-2-1-3-6;5-4-2-1-3-4;3-1-2-4/h6H,1-5,7H2;4H,1-3H2;4H,1-3H2
InChIKeyIHQSHZKSBGEEBA-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.08
Rot. Bonds4

About 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane

2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane (PubChem CID 158701995) has the molecular formula C12H27IN2S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane.

Molecular Properties

Compound Name2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane
PubChem CID158701995
Molecular FormulaC12H27IN2S2
Molecular Weight390.40 g/mol
Exact Mass390.07
IUPAC Name2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane
SMILESIC1CCC1.NCCS.NCCSC1CCC1
InChIInChI=1S/C6H13NS.C4H7I.C2H7NS/c7-4-5-8-6-2-1-3-6;5-4-2-1-3-4;3-1-2-4/h6H,1-5,7H2;4H,1-3H2;4H,1-3H2
InChIKeyIHQSHZKSBGEEBA-UHFFFAOYSA-N
XLogP3.08
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-cyclopentylsulfanylethanamine
CID 23401603
2-cyclopropylsulfanylethanamine
CID 58684646
2-cyclohexylsulfanylethanethiol
CID 12594005
2-[3-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine
CID 20776934
2-cyclobutylsulfanyl-N,N-dimethylethanamine
CID 126992283
2-(2-aminoethylsulfanyl)cyclopentan-1-amine
CID 80662216
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
cyclohexylsulfanylmethanamine
CID 18729999
propylsulfanylcyclopentane
CID 534899
2-(2-cyclohexylsulfanylethyl)cyclopentan-1-amine
CID 79576536
2-cyclohexylsulfanyl-N-methylethanamine
CID 46741497
4-(3-aminopropylsulfanyl)cyclohexan-1-amine
CID 66219977

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane?
The IUPAC name of 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane (CID 158701995) is 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane.
What is the SMILES notation for 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane?
The canonical SMILES for 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane is IC1CCC1.NCCS.NCCSC1CCC1.
What is the InChIKey of 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane?
The InChIKey is IHQSHZKSBGEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.C4H7I.C2H7NS/c7-4-5-8-6-2-1-3-6;5-4-2-1-3-4;3-1-2-4/h6H,1-5,7H2;4H,1-3H2;4H,1-3H2.
What are the key properties of 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane?
2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane has a molecular weight of 390.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;2-cyclobutylsulfanylethanamine;iodocyclobutane is sourced from PubChem (CID 158701995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).