4-(3-methylbutyl)-1,4-thiazepane

C10H21NS — CID 130739923

IUPAC4-(3-methylbutyl)-1,4-thiazepane
SMILESCC(C)CCN1CCCSCC1
InChIInChI=1S/C10H21NS/c1-10(2)4-6-11-5-3-8-12-9-7-11/h10H,3-9H2,1-2H3
InChIKeyMEBFLLZJMPIDML-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.47
Rot. Bonds3

About 4-(3-methylbutyl)-1,4-thiazepane

4-(3-methylbutyl)-1,4-thiazepane (PubChem CID 130739923) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-methylbutyl)-1,4-thiazepane
PubChem CID130739923
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name4-(3-methylbutyl)-1,4-thiazepane
SMILESCC(C)CCN1CCCSCC1
InChIInChI=1S/C10H21NS/c1-10(2)4-6-11-5-3-8-12-9-7-11/h10H,3-9H2,1-2H3
InChIKeyMEBFLLZJMPIDML-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1,4-thiazepane?
The IUPAC name of 4-(3-methylbutyl)-1,4-thiazepane (CID 130739923) is 4-(3-methylbutyl)-1,4-thiazepane.
What is the SMILES notation for 4-(3-methylbutyl)-1,4-thiazepane?
The canonical SMILES for 4-(3-methylbutyl)-1,4-thiazepane is CC(C)CCN1CCCSCC1.
What is the InChIKey of 4-(3-methylbutyl)-1,4-thiazepane?
The InChIKey is MEBFLLZJMPIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-10(2)4-6-11-5-3-8-12-9-7-11/h10H,3-9H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1,4-thiazepane?
4-(3-methylbutyl)-1,4-thiazepane has a molecular weight of 187.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1,4-thiazepane is sourced from PubChem (CID 130739923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).