(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine

C13H19NOS — CID 123999309

IUPAC(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine
SMILESCCC(C)OC1=C(CN)C=C=C(SC)C=C1
InChIInChI=1S/C13H19NOS/c1-4-10(2)15-13-8-7-12(16-3)6-5-11(13)9-14/h5,7-8,10H,4,9,14H2,1-3H3
InChIKeySYVCEAIJJZEEEP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.99
Rot. Bonds5

About (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine

(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine (PubChem CID 123999309) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine.

Molecular Properties

Compound Name(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine
PubChem CID123999309
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine
SMILESCCC(C)OC1=C(CN)C=C=C(SC)C=C1
InChIInChI=1S/C13H19NOS/c1-4-10(2)15-13-8-7-12(16-3)6-5-11(13)9-14/h5,7-8,10H,4,9,14H2,1-3H3
InChIKeySYVCEAIJJZEEEP-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine?
The IUPAC name of (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine (CID 123999309) is (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine.
What is the SMILES notation for (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine?
The canonical SMILES for (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine is CCC(C)OC1=C(CN)C=C=C(SC)C=C1.
What is the InChIKey of (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine?
The InChIKey is SYVCEAIJJZEEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-10(2)15-13-8-7-12(16-3)6-5-11(13)9-14/h5,7-8,10H,4,9,14H2,1-3H3.
What are the key properties of (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine?
(2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine has a molecular weight of 237.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yloxy-5-methylsulfanylcyclohepta-1,3,5,6-tetraen-1-yl)methanamine is sourced from PubChem (CID 123999309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).