(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol

C19H25NS — CID 89394818

IUPAC(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol
SMILESC[C@H]1C=CC(C2=CC(C3C=CCCC3)=C(N)CC2)=C(S)C1
InChIInChI=1S/C19H25NS/c1-13-7-9-16(19(21)11-13)15-8-10-18(20)17(12-15)14-5-3-2-4-6-14/h3,5,7,9,12-14,21H,2,4,6,8,10-11,20H2,1H3/t13-,14?/m0/s1
InChIKeyUXLCGAFJAXAPJB-LSLKUGRBSA-N
MW299.48 g/mol
LogP5.06
Rot. Bonds2

About (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol

(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol (PubChem CID 89394818) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol
PubChem CID89394818
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol
SMILESC[C@H]1C=CC(C2=CC(C3C=CCCC3)=C(N)CC2)=C(S)C1
InChIInChI=1S/C19H25NS/c1-13-7-9-16(19(21)11-13)15-8-10-18(20)17(12-15)14-5-3-2-4-6-14/h3,5,7,9,12-14,21H,2,4,6,8,10-11,20H2,1H3/t13-,14?/m0/s1
InChIKeyUXLCGAFJAXAPJB-LSLKUGRBSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol (CID 89394818) is (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol is C[C@H]1C=CC(C2=CC(C3C=CCCC3)=C(N)CC2)=C(S)C1.
What is the InChIKey of (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol?
The InChIKey is UXLCGAFJAXAPJB-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H25NS/c1-13-7-9-16(19(21)11-13)15-8-10-18(20)17(12-15)14-5-3-2-4-6-14/h3,5,7,9,12-14,21H,2,4,6,8,10-11,20H2,1H3/t13-,14?/m0/s1.
What are the key properties of (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol?
(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol has a molecular weight of 299.48 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 89394818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).