4-(thiolan-2-yl)oxepane

C10H18OS — CID 164898181

IUPAC4-(thiolan-2-yl)oxepane
SMILESC1COCCC(C2CCCS2)C1
InChIInChI=1S/C10H18OS/c1-3-9(5-7-11-6-1)10-4-2-8-12-10/h9-10H,1-8H2
InChIKeyPVTCPHXEADDHBQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.70
Rot. Bonds1

About 4-(thiolan-2-yl)oxepane

4-(thiolan-2-yl)oxepane (PubChem CID 164898181) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(thiolan-2-yl)oxepane.

Molecular Properties

Compound Name4-(thiolan-2-yl)oxepane
PubChem CID164898181
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name4-(thiolan-2-yl)oxepane
SMILESC1COCCC(C2CCCS2)C1
InChIInChI=1S/C10H18OS/c1-3-9(5-7-11-6-1)10-4-2-8-12-10/h9-10H,1-8H2
InChIKeyPVTCPHXEADDHBQ-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Heptan-3-yl-1,3-oxathiolane
CID 306084
2-(6-Methylnonyl)-1,3-oxathiolane
CID 21429350
3-(Thiolan-2-yl)oxane
CID 53719537
3-(Thiolan-2-yl)oxolane
CID 69131875
2-[3-(Cyclohexylmethylsulfanyl)butyl]oxolane
CID 70541596
2-(3-Methoxypropyl)-3-methylthiolane
CID 91446382
2,3,3a,4,6,7,8,8a-Octahydrothiepino[4,3-b]furan
CID 118209597
2-Oxa-6-thiaspiro[4.6]undecane
CID 118209629
10-Oxa-2-thiaspiro[4.6]undecane
CID 118209684
2,3,3a,4,6,7,8,8a-Octahydrothieno[3,2-c]oxepine
CID 118209686
2,3,3a,4,5,7,8,8a-Octahydrothieno[2,3-d]oxepine
CID 118209729
2-Oxa-7-thiaspiro[4.6]undecane
CID 118209773

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-2-yl)oxepane?
The IUPAC name of 4-(thiolan-2-yl)oxepane (CID 164898181) is 4-(thiolan-2-yl)oxepane.
What is the SMILES notation for 4-(thiolan-2-yl)oxepane?
The canonical SMILES for 4-(thiolan-2-yl)oxepane is C1COCCC(C2CCCS2)C1.
What is the InChIKey of 4-(thiolan-2-yl)oxepane?
The InChIKey is PVTCPHXEADDHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-9(5-7-11-6-1)10-4-2-8-12-10/h9-10H,1-8H2.
What are the key properties of 4-(thiolan-2-yl)oxepane?
4-(thiolan-2-yl)oxepane has a molecular weight of 186.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-2-yl)oxepane is sourced from PubChem (CID 164898181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).