4-but-3-en-2-yl-6-methyl-1,4-thiazepane

C10H19NS — CID 130683813

IUPAC4-but-3-en-2-yl-6-methyl-1,4-thiazepane
SMILESC=CC(C)N1CCSCC(C)C1
InChIInChI=1S/C10H19NS/c1-4-10(3)11-5-6-12-8-9(2)7-11/h4,9-10H,1,5-8H2,2-3H3
InChIKeyDRADDCUIXKFVOZ-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.25
Rot. Bonds2

About 4-but-3-en-2-yl-6-methyl-1,4-thiazepane

4-but-3-en-2-yl-6-methyl-1,4-thiazepane (PubChem CID 130683813) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 4-but-3-en-2-yl-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-but-3-en-2-yl-6-methyl-1,4-thiazepane
PubChem CID130683813
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name4-but-3-en-2-yl-6-methyl-1,4-thiazepane
SMILESC=CC(C)N1CCSCC(C)C1
InChIInChI=1S/C10H19NS/c1-4-10(3)11-5-6-12-8-9(2)7-11/h4,9-10H,1,5-8H2,2-3H3
InChIKeyDRADDCUIXKFVOZ-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 4-but-3-en-2-yl-6-methyl-1,4-thiazepane?
The IUPAC name of 4-but-3-en-2-yl-6-methyl-1,4-thiazepane (CID 130683813) is 4-but-3-en-2-yl-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-but-3-en-2-yl-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-but-3-en-2-yl-6-methyl-1,4-thiazepane is C=CC(C)N1CCSCC(C)C1.
What is the InChIKey of 4-but-3-en-2-yl-6-methyl-1,4-thiazepane?
The InChIKey is DRADDCUIXKFVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-10(3)11-5-6-12-8-9(2)7-11/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 4-but-3-en-2-yl-6-methyl-1,4-thiazepane?
4-but-3-en-2-yl-6-methyl-1,4-thiazepane has a molecular weight of 185.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-6-methyl-1,4-thiazepane is sourced from PubChem (CID 130683813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).