4-(3-fluoropropyl)-6-methyl-1,4-thiazepane

C9H18FNS — CID 130693577

IUPAC4-(3-fluoropropyl)-6-methyl-1,4-thiazepane
SMILESCC1CSCCN(CCCF)C1
InChIInChI=1S/C9H18FNS/c1-9-7-11(4-2-3-10)5-6-12-8-9/h9H,2-8H2,1H3
InChIKeyCECMQTAYESPFEU-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.03
Rot. Bonds3

About 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane

4-(3-fluoropropyl)-6-methyl-1,4-thiazepane (PubChem CID 130693577) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-fluoropropyl)-6-methyl-1,4-thiazepane
PubChem CID130693577
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name4-(3-fluoropropyl)-6-methyl-1,4-thiazepane
SMILESCC1CSCCN(CCCF)C1
InChIInChI=1S/C9H18FNS/c1-9-7-11(4-2-3-10)5-6-12-8-9/h9H,2-8H2,1H3
InChIKeyCECMQTAYESPFEU-UHFFFAOYSA-N
XLogP2.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane?
The IUPAC name of 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane (CID 130693577) is 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane is CC1CSCCN(CCCF)C1.
What is the InChIKey of 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane?
The InChIKey is CECMQTAYESPFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-9-7-11(4-2-3-10)5-6-12-8-9/h9H,2-8H2,1H3.
What are the key properties of 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane?
4-(3-fluoropropyl)-6-methyl-1,4-thiazepane has a molecular weight of 191.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropyl)-6-methyl-1,4-thiazepane is sourced from PubChem (CID 130693577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).