(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane

C12H24OS — CID 76968751

IUPAC(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane
SMILESCCCCC[C@H]1OCC[C@H](CCC)S1
InChIInChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyPBRQZDFWTQLQRQ-RYUDHWBXSA-N
MW216.39 g/mol
LogP4.22
Rot. Bonds6

About (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane

(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane (PubChem CID 76968751) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane
PubChem CID76968751
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane
SMILESCCCCC[C@H]1OCC[C@H](CCC)S1
InChIInChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyPBRQZDFWTQLQRQ-RYUDHWBXSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dipentyl-1,3-oxathiolane
CID 67811965
2-octadecyloxetane
CID 168986267
2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane
CID 20514306
2-tetradecyloxolane
CID 10683364
ethanol;2-pentadecyloxetane
CID 68938646
3-pentyloxolan-2-ol
CID 13291787
(2R)-2-pentyloxirane
CID 11147691
2-nonylthietane
CID 21487379
(3aS,7aR)-4-pentyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan
CID 102333847
2-hexyloxolane;oxolane
CID 173130151
3-(chloromethyl)-2-hexyloxolane
CID 79373695
2-pentyloxolane-3-carboxylic acid
CID 79368786

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane?
The IUPAC name of (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane (CID 76968751) is (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane?
The canonical SMILES for (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane is CCCCC[C@H]1OCC[C@H](CCC)S1.
What is the InChIKey of (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane?
The InChIKey is PBRQZDFWTQLQRQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane?
(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane has a molecular weight of 216.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-pentyl-4-propyl-1,3-oxathiane is sourced from PubChem (CID 76968751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).