cyclohex-2-en-1-yl(methylamino)methanethiol

C8H15NS — CID 89294413

IUPACcyclohex-2-en-1-yl(methylamino)methanethiol
SMILESCNC(S)C1C=CCCC1
InChIInChI=1S/C8H15NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5,7-10H,2,4,6H2,1H3
InChIKeyZZJDHVYULFJNSC-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.82
Rot. Bonds2

About cyclohex-2-en-1-yl(methylamino)methanethiol

cyclohex-2-en-1-yl(methylamino)methanethiol (PubChem CID 89294413) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is cyclohex-2-en-1-yl(methylamino)methanethiol.

Molecular Properties

Compound Namecyclohex-2-en-1-yl(methylamino)methanethiol
PubChem CID89294413
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Namecyclohex-2-en-1-yl(methylamino)methanethiol
SMILESCNC(S)C1C=CCCC1
InChIInChI=1S/C8H15NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5,7-10H,2,4,6H2,1H3
InChIKeyZZJDHVYULFJNSC-UHFFFAOYSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl(methylamino)methanethiol?
The IUPAC name of cyclohex-2-en-1-yl(methylamino)methanethiol (CID 89294413) is cyclohex-2-en-1-yl(methylamino)methanethiol.
What is the SMILES notation for cyclohex-2-en-1-yl(methylamino)methanethiol?
The canonical SMILES for cyclohex-2-en-1-yl(methylamino)methanethiol is CNC(S)C1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl(methylamino)methanethiol?
The InChIKey is ZZJDHVYULFJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5,7-10H,2,4,6H2,1H3.
What are the key properties of cyclohex-2-en-1-yl(methylamino)methanethiol?
cyclohex-2-en-1-yl(methylamino)methanethiol has a molecular weight of 157.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl(methylamino)methanethiol is sourced from PubChem (CID 89294413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).