(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine

C9H16OS — CID 45096560

IUPAC(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine
SMILESCC[C@H]1O[C@@H](C(C)C)C=CS1
InChIInChI=1S/C9H16OS/c1-4-9-10-8(7(2)3)5-6-11-9/h5-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyKCMATSMRPNWLAE-BDAKNGLRSA-N
MW172.29 g/mol
LogP3.02
Rot. Bonds2

About (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine

(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine (PubChem CID 45096560) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine.

Molecular Properties

Compound Name(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine
PubChem CID45096560
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine
SMILESCC[C@H]1O[C@@H](C(C)C)C=CS1
InChIInChI=1S/C9H16OS/c1-4-9-10-8(7(2)3)5-6-11-9/h5-9H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyKCMATSMRPNWLAE-BDAKNGLRSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine?
The IUPAC name of (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine (CID 45096560) is (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine.
What is the SMILES notation for (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine?
The canonical SMILES for (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine is CC[C@H]1O[C@@H](C(C)C)C=CS1.
What is the InChIKey of (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine?
The InChIKey is KCMATSMRPNWLAE-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-9-10-8(7(2)3)5-6-11-9/h5-9H,4H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine?
(2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine has a molecular weight of 172.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-ethyl-6-propan-2-yl-6H-1,3-oxathiine is sourced from PubChem (CID 45096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).