4-propan-2-yl-1,4-thiazepane

C8H17NS — CID 59542616

IUPAC4-propan-2-yl-1,4-thiazepane
SMILESCC(C)N1CCCSCC1
InChIInChI=1S/C8H17NS/c1-8(2)9-4-3-6-10-7-5-9/h8H,3-7H2,1-2H3
InChIKeyMLWKPOHPTJCHQC-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.83
Rot. Bonds1

About 4-propan-2-yl-1,4-thiazepane

4-propan-2-yl-1,4-thiazepane (PubChem CID 59542616) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 4-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-propan-2-yl-1,4-thiazepane
PubChem CID59542616
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name4-propan-2-yl-1,4-thiazepane
SMILESCC(C)N1CCCSCC1
InChIInChI=1S/C8H17NS/c1-8(2)9-4-3-6-10-7-5-9/h8H,3-7H2,1-2H3
InChIKeyMLWKPOHPTJCHQC-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,4-thiazepane?
The IUPAC name of 4-propan-2-yl-1,4-thiazepane (CID 59542616) is 4-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-propan-2-yl-1,4-thiazepane?
The canonical SMILES for 4-propan-2-yl-1,4-thiazepane is CC(C)N1CCCSCC1.
What is the InChIKey of 4-propan-2-yl-1,4-thiazepane?
The InChIKey is MLWKPOHPTJCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2)9-4-3-6-10-7-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,4-thiazepane?
4-propan-2-yl-1,4-thiazepane has a molecular weight of 159.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 59542616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).