2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine

C10H17NS — CID 143224758

IUPAC2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine
SMILESC[C@H]1C=CC=C(CSCCN)C1
InChIInChI=1S/C10H17NS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-4,9H,5-8,11H2,1H3/t9-/m0/s1
InChIKeyWHFJXOGGSJCMJF-VIFPVBQESA-N
MW183.32 g/mol
LogP2.20
Rot. Bonds4

About 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine

2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine (PubChem CID 143224758) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine
PubChem CID143224758
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine
SMILESC[C@H]1C=CC=C(CSCCN)C1
InChIInChI=1S/C10H17NS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-4,9H,5-8,11H2,1H3/t9-/m0/s1
InChIKeyWHFJXOGGSJCMJF-VIFPVBQESA-N
XLogP2.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine (CID 143224758) is 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine is C[C@H]1C=CC=C(CSCCN)C1.
What is the InChIKey of 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine?
The InChIKey is WHFJXOGGSJCMJF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-4,9H,5-8,11H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine?
2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine has a molecular weight of 183.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-methylcyclohexa-1,3-dien-1-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 143224758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).