4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane

C8H14ClNS — CID 131247978

IUPAC4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane
SMILESCl/C=C/CN1CCCSCC1
InChIInChI=1S/C8H14ClNS/c9-3-1-4-10-5-2-7-11-8-6-10/h1,3H,2,4-8H2/b3-1+
InChIKeyWPUMIMGQVJLRBD-HNQUOIGGSA-N
MW191.73 g/mol
LogP2.18
Rot. Bonds2

About 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane

4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane (PubChem CID 131247978) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane
PubChem CID131247978
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane
SMILESCl/C=C/CN1CCCSCC1
InChIInChI=1S/C8H14ClNS/c9-3-1-4-10-5-2-7-11-8-6-10/h1,3H,2,4-8H2/b3-1+
InChIKeyWPUMIMGQVJLRBD-HNQUOIGGSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane (CID 131247978) is 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane is Cl/C=C/CN1CCCSCC1.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane?
The InChIKey is WPUMIMGQVJLRBD-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H14ClNS/c9-3-1-4-10-5-2-7-11-8-6-10/h1,3H,2,4-8H2/b3-1+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane?
4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane has a molecular weight of 191.73 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane is sourced from PubChem (CID 131247978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).