ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran

C16H32S — CID 143716551

IUPACethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran
SMILESCC.CCCCCCC(C)C1=C(C)CCCS1
InChIInChI=1S/C14H26S.C2H6/c1-4-5-6-7-9-12(2)14-13(3)10-8-11-15-14;1-2/h12H,4-11H2,1-3H3;1-2H3
InChIKeyUKRRUCWDSGCGOP-UHFFFAOYSA-N
MW256.50 g/mol
LogP6.42
Rot. Bonds6

About ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran

ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran (PubChem CID 143716551) has the molecular formula C16H32S and a molecular weight of 256.50 g/mol. Its IUPAC name is ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Nameethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran
PubChem CID143716551
Molecular FormulaC16H32S
Molecular Weight256.50 g/mol
Exact Mass256.22
IUPAC Nameethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran
SMILESCC.CCCCCCC(C)C1=C(C)CCCS1
InChIInChI=1S/C14H26S.C2H6/c1-4-5-6-7-9-12(2)14-13(3)10-8-11-15-14;1-2/h12H,4-11H2,1-3H3;1-2H3
InChIKeyUKRRUCWDSGCGOP-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 143716523
4-methyl-5-nonan-2-yl-1,2,3,6-tetrahydropyridine
CID 143716521
6-decan-3-yl-5-methyl-3,4-dihydro-2H-pyran
CID 143716422
(2E)-2-heptylidenethiolane
CID 100984303
2-[(2S)-2-methyloctyl]-1,3-dithiane
CID 11447987
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CID 54014931
ethane;heptane;2-methylpropane
CID 167499531
ethane;2-methyloctane;pentane
CID 144527652
1,3,5-trimethyl-2-octan-2-ylbenzene
CID 101366430
N-[(2R)-octan-2-yl]formamide
CID 5478865
S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate
CID 102103693
11-methylhentriacontane
CID 520767

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran?
The IUPAC name of ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran (CID 143716551) is ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran is CC.CCCCCCC(C)C1=C(C)CCCS1.
What is the InChIKey of ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran?
The InChIKey is UKRRUCWDSGCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S.C2H6/c1-4-5-6-7-9-12(2)14-13(3)10-8-11-15-14;1-2/h12H,4-11H2,1-3H3;1-2H3.
What are the key properties of ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran?
ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran has a molecular weight of 256.50 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 143716551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).