3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine

C9H16ClNS2 — CID 164656485

IUPAC3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine
SMILESClCC1CSCCN1C1CCSC1
InChIInChI=1S/C9H16ClNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2
InChIKeyUSSGAPBESIKQSF-UHFFFAOYSA-N
MW237.82 g/mol
LogP2.15
Rot. Bonds2

About 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine

3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine (PubChem CID 164656485) has the molecular formula C9H16ClNS2 and a molecular weight of 237.82 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine.

Molecular Properties

Compound Name3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine
PubChem CID164656485
Molecular FormulaC9H16ClNS2
Molecular Weight237.82 g/mol
Exact Mass237.04
IUPAC Name3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine
SMILESClCC1CSCCN1C1CCSC1
InChIInChI=1S/C9H16ClNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2
InChIKeyUSSGAPBESIKQSF-UHFFFAOYSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.82
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine?
The IUPAC name of 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine (CID 164656485) is 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine.
What is the SMILES notation for 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine?
The canonical SMILES for 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine is ClCC1CSCCN1C1CCSC1.
What is the InChIKey of 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine?
The InChIKey is USSGAPBESIKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2.
What are the key properties of 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine?
3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine has a molecular weight of 237.82 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(thiolan-3-yl)thiomorpholine is sourced from PubChem (CID 164656485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).