(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine

C11H19NS — CID 137432486

IUPAC(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine
SMILESC=C(CC)SC1C=C[C@H](C)C[C@@H]1N
InChIInChI=1S/C11H19NS/c1-4-9(3)13-11-6-5-8(2)7-10(11)12/h5-6,8,10-11H,3-4,7,12H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyMAYUFIUITAYJRN-AZXCQMJXSA-N
MW197.35 g/mol
LogP2.94
Rot. Bonds3

About (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine

(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine (PubChem CID 137432486) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine
PubChem CID137432486
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine
SMILESC=C(CC)SC1C=C[C@H](C)C[C@@H]1N
InChIInChI=1S/C11H19NS/c1-4-9(3)13-11-6-5-8(2)7-10(11)12/h5-6,8,10-11H,3-4,7,12H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyMAYUFIUITAYJRN-AZXCQMJXSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine?
The IUPAC name of (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine (CID 137432486) is (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine.
What is the SMILES notation for (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine?
The canonical SMILES for (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine is C=C(CC)SC1C=C[C@H](C)C[C@@H]1N.
What is the InChIKey of (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine?
The InChIKey is MAYUFIUITAYJRN-AZXCQMJXSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-9(3)13-11-6-5-8(2)7-10(11)12/h5-6,8,10-11H,3-4,7,12H2,1-2H3/t8-,10-,11?/m0/s1.
What are the key properties of (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine?
(1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine has a molecular weight of 197.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-but-1-en-2-ylsulfanyl-5-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 137432486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).