5-methyl-4-prop-2-enyl-1,4-thiazepane

C9H17NS — CID 127014786

IUPAC5-methyl-4-prop-2-enyl-1,4-thiazepane
SMILESC=CCN1CCSCCC1C
InChIInChI=1S/C9H17NS/c1-3-5-10-6-8-11-7-4-9(10)2/h3,9H,1,4-8H2,2H3
InChIKeyYHVYYPPGKBNSEX-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.00
Rot. Bonds2

About 5-methyl-4-prop-2-enyl-1,4-thiazepane

5-methyl-4-prop-2-enyl-1,4-thiazepane (PubChem CID 127014786) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 5-methyl-4-prop-2-enyl-1,4-thiazepane.

Molecular Properties

Compound Name5-methyl-4-prop-2-enyl-1,4-thiazepane
PubChem CID127014786
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name5-methyl-4-prop-2-enyl-1,4-thiazepane
SMILESC=CCN1CCSCCC1C
InChIInChI=1S/C9H17NS/c1-3-5-10-6-8-11-7-4-9(10)2/h3,9H,1,4-8H2,2H3
InChIKeyYHVYYPPGKBNSEX-UHFFFAOYSA-N
XLogP2.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.00
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 5-methyl-4-prop-2-enyl-1,4-thiazepane?
The IUPAC name of 5-methyl-4-prop-2-enyl-1,4-thiazepane (CID 127014786) is 5-methyl-4-prop-2-enyl-1,4-thiazepane.
What is the SMILES notation for 5-methyl-4-prop-2-enyl-1,4-thiazepane?
The canonical SMILES for 5-methyl-4-prop-2-enyl-1,4-thiazepane is C=CCN1CCSCCC1C.
What is the InChIKey of 5-methyl-4-prop-2-enyl-1,4-thiazepane?
The InChIKey is YHVYYPPGKBNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-10-6-8-11-7-4-9(10)2/h3,9H,1,4-8H2,2H3.
What are the key properties of 5-methyl-4-prop-2-enyl-1,4-thiazepane?
5-methyl-4-prop-2-enyl-1,4-thiazepane has a molecular weight of 171.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-prop-2-enyl-1,4-thiazepane is sourced from PubChem (CID 127014786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).