4-(2-methylidenebutyl)-1,4-thiazepane

C10H19NS — CID 130702968

IUPAC4-(2-methylidenebutyl)-1,4-thiazepane
SMILESC=C(CC)CN1CCCSCC1
InChIInChI=1S/C10H19NS/c1-3-10(2)9-11-5-4-7-12-8-6-11/h2-9H2,1H3
InChIKeyWKLMTXSRMYJVGG-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.39
Rot. Bonds3

About 4-(2-methylidenebutyl)-1,4-thiazepane

4-(2-methylidenebutyl)-1,4-thiazepane (PubChem CID 130702968) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 4-(2-methylidenebutyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-methylidenebutyl)-1,4-thiazepane
PubChem CID130702968
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name4-(2-methylidenebutyl)-1,4-thiazepane
SMILESC=C(CC)CN1CCCSCC1
InChIInChI=1S/C10H19NS/c1-3-10(2)9-11-5-4-7-12-8-6-11/h2-9H2,1H3
InChIKeyWKLMTXSRMYJVGG-UHFFFAOYSA-N
XLogP2.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.39
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-(2-methylidenebutyl)-1,4-thiazepane?
The IUPAC name of 4-(2-methylidenebutyl)-1,4-thiazepane (CID 130702968) is 4-(2-methylidenebutyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-methylidenebutyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-methylidenebutyl)-1,4-thiazepane is C=C(CC)CN1CCCSCC1.
What is the InChIKey of 4-(2-methylidenebutyl)-1,4-thiazepane?
The InChIKey is WKLMTXSRMYJVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-3-10(2)9-11-5-4-7-12-8-6-11/h2-9H2,1H3.
What are the key properties of 4-(2-methylidenebutyl)-1,4-thiazepane?
4-(2-methylidenebutyl)-1,4-thiazepane has a molecular weight of 185.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidenebutyl)-1,4-thiazepane is sourced from PubChem (CID 130702968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).