5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran

C21H40S — CID 143716523

IUPAC5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran
SMILESCCCCCCCCCCCC(CCC)C1=C(C)CCCS1
InChIInChI=1S/C21H40S/c1-4-6-7-8-9-10-11-12-13-17-20(15-5-2)21-19(3)16-14-18-22-21/h20H,4-18H2,1-3H3
InChIKeyFEPZLMGDTCRSEJ-UHFFFAOYSA-N
MW324.62 g/mol
LogP8.12
Rot. Bonds13

About 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran

5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran (PubChem CID 143716523) has the molecular formula C21H40S and a molecular weight of 324.62 g/mol. Its IUPAC name is 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran
PubChem CID143716523
Molecular FormulaC21H40S
Molecular Weight324.62 g/mol
Exact Mass324.29
IUPAC Name5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran
SMILESCCCCCCCCCCCC(CCC)C1=C(C)CCCS1
InChIInChI=1S/C21H40S/c1-4-6-7-8-9-10-11-12-13-17-20(15-5-2)21-19(3)16-14-18-22-21/h20H,4-18H2,1-3H3
InChIKeyFEPZLMGDTCRSEJ-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 58.12
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

ethane;5-methyl-6-octan-2-yl-3,4-dihydro-2H-thiopyran
CID 143716551
(2E)-2-heptylidenethiolane
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6-decan-3-yl-5-methyl-3,4-dihydro-2H-pyran
CID 143716422
2,4-dimethyl-1-undecan-6-ylcycloheptene
CID 123240497
S-methyl 2-(1,3-dithian-2-ylidenemethyl)dodecanethioate
CID 102103693
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
3-tetracosan-12-ylthiophene
CID 175257846
3-dodecan-6-ylthiophene
CID 129156957
2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
pentadecane-4,5-diol
CID 103454846

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran?
The IUPAC name of 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran (CID 143716523) is 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran is CCCCCCCCCCCC(CCC)C1=C(C)CCCS1.
What is the InChIKey of 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran?
The InChIKey is FEPZLMGDTCRSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S/c1-4-6-7-8-9-10-11-12-13-17-20(15-5-2)21-19(3)16-14-18-22-21/h20H,4-18H2,1-3H3.
What are the key properties of 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran?
5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran has a molecular weight of 324.62 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-pentadecan-4-yl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 143716523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).