(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran

C14H24OS — CID 10911664

IUPAC(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran
SMILESC=C1C[C@@H]2CCCO[C@@H]2[C@H]1SCCCCC
InChIInChI=1S/C14H24OS/c1-3-4-5-9-16-14-11(2)10-12-7-6-8-15-13(12)14/h12-14H,2-10H2,1H3/t12-,13-,14-/m0/s1
InChIKeyDFZYULCIRHLIJA-IHRRRGAJSA-N
MW240.41 g/mol
LogP4.03
Rot. Bonds5

About (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran

(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran (PubChem CID 10911664) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran.

Molecular Properties

Compound Name(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran
PubChem CID10911664
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran
SMILESC=C1C[C@@H]2CCCO[C@@H]2[C@H]1SCCCCC
InChIInChI=1S/C14H24OS/c1-3-4-5-9-16-14-11(2)10-12-7-6-8-15-13(12)14/h12-14H,2-10H2,1H3/t12-,13-,14-/m0/s1
InChIKeyDFZYULCIRHLIJA-IHRRRGAJSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfanyloxane;molecular oxygen
CID 161404483
2-butylsulfanyl-3-methylideneoxolane
CID 160962734
8-fluoro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydrochromene
CID 123177508
(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
CID 22841015
hexylsulfanylcyclopentane
CID 534970
octadecylsulfanylcyclohexane
CID 19905552
nonylsulfanylcyclohexane
CID 14783593
octylsulfanylcycloheptane
CID 70441156
2-[2-(oxolan-2-yl)heptan-2-yl]oxolane
CID 141391845
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-(2-pentylsulfanylethyl)-1,3-dioxane
CID 103912380
2-tetradecyloxolane
CID 10683364

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran?
The IUPAC name of (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran (CID 10911664) is (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran.
What is the SMILES notation for (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran?
The canonical SMILES for (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran is C=C1C[C@@H]2CCCO[C@@H]2[C@H]1SCCCCC.
What is the InChIKey of (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran?
The InChIKey is DFZYULCIRHLIJA-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H24OS/c1-3-4-5-9-16-14-11(2)10-12-7-6-8-15-13(12)14/h12-14H,2-10H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran?
(4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran has a molecular weight of 240.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-6-methylidene-7-pentylsulfanyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran is sourced from PubChem (CID 10911664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).